GENERAL INFO
Title:
/HFIP_FES/1_AuClIPr AuClIPr_opt+freq
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/302087
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Nelson, David
Formula:
C27H36ClAuN2
Calculation type:
Geometry optimization Minimum
Method(s):
RMN15
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Generic
Eps= 16.700000
Eps(inf)= 1.625625
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1754.32681555
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.9950
-1.2236
-11.1736
13.7937
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-163.6586
-193.3578
-190.2515
-12.0991
26.9855
-18.8195
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1754.32681555
Eh
Zero-point correction
0.572817
Eh
Thermal correction to Energy
0.606752
Eh
Thermal correction to Enthalpy
0.607696
Eh
Thermal correction to Gibbs Free Energy
0.505745
Eh
Sum of electronic and zero-point Energies
-1753.753999
Eh
Sum of electronic and thermal Energies
-1753.720064
Eh
Sum of electronic and thermal Enthalpies
-1753.719120
Eh
Sum of electronic and thermal Free Energies
-1753.821070
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.8256
30.1820
33.3794
39.3130
43.7751
48.8172
50.6615
57.7548
66.0603
68.7616
71.9997
80.0025
86.6485
100.9841
120.1803
132.0536
133.3516
156.5950
165.2482
179.5144
192.7053
229.6680
234.8546
240.5038
246.0405
249.4266
259.1720
264.3781
274.0119
278.7667
281.5976
286.7402
288.2740
290.9085
306.3956
310.4715
313.8270
318.8709
323.1426
332.0206
353.3118
403.4745
412.9770
417.5319
437.4092
439.2159
449.0487
480.3077
518.4347
521.6092
557.2430
574.2773
576.9396
593.2297
615.7034
633.5044
637.6175
645.7271
666.5820
712.3613
729.2423
744.1064
757.7374
770.4794
777.4345
817.9140
818.8888
823.2704
823.6713
875.6001
907.5548
907.8502
914.2375
915.7703
916.2889
917.0404
926.3092
928.7620
945.2889
955.2266
955.6525
960.6935
962.1272
964.1622
965.3543
979.5385
1007.1657
1007.7307
1051.9549
1053.0324
1064.3954
1065.2817
1092.4557
1100.5989
1124.4684
1128.2559
1131.8714
1132.9549
1135.3349
1140.3999
1152.3207
1157.9833
1159.9956
1169.2589
1169.8771
1189.3001
1189.7628
1238.8018
1263.5751
1274.8122
1275.1995
1291.7688
1309.5723
1311.5390
1314.5094
1319.2662
1322.3825
1324.2712
1341.8292
1353.8538
1367.4860
1372.6651
1376.4424
1378.2238
1380.1875
1380.8931
1381.3315
1395.0471
1395.8983
1398.5587
1399.8610
1405.3267
1449.6913
1449.7738
1451.8954
1452.4948
1453.7933
1454.0453
1457.1266
1458.6914
1460.5520
1465.6867
1466.8211
1467.8999
1468.7220
1469.7830
1471.6695
1478.4824
1481.2152
1482.0966
1507.8155
1508.4351
1524.2247
1531.7313
1618.4441
1655.8857
1656.7651
1664.1277
1665.0417
3042.5710
3043.6487
3049.3929
3051.5152
3053.6694
3057.8641
3063.7677
3064.3721
3076.5668
3078.3257
3079.5272
3084.2925
3122.4188
3123.6836
3127.5010
3130.8754
3131.1752
3131.7925
3132.2621
3136.3534
3137.4419
3138.1034
3138.6735
3141.0906
3141.5730
3142.1228
3146.6889
3146.7798
3218.1873
3220.1675
3230.3065
3230.5723
3242.4702
3242.7088
3317.5799
3336.3710
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.9950
-1.2236
-11.1736
13.7937
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-163.6586
-193.3578
-190.2515
-12.0991
26.9855
-18.8195
Report data
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