GENERAL INFO
Title:
000119094
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89270
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 16 Cl 1 N 5
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1427.91457773
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0125
4.9253
-1.2445
5.0801
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-125.9317
-170.1809
-140.1358
18.9098
-1.1562
-7.1303
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1427.91455580
Eh
Zero-point correction
0.307012
Eh
Thermal correction to Energy
0.327189
Eh
Thermal correction to Enthalpy
0.328133
Eh
Thermal correction to Gibbs Free Energy
0.257492
Eh
Sum of electronic and zero-point Energies
-1427.607544
Eh
Sum of electronic and thermal Energies
-1427.587367
Eh
Sum of electronic and thermal Enthalpies
-1427.586422
Eh
Sum of electronic and thermal Free Energies
-1427.657064
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.5446
51.7943
57.3178
58.0198
68.8401
88.4677
111.5911
131.5776
150.6767
165.4723
182.8415
201.5012
225.0631
243.8538
256.5690
282.7570
293.9911
312.4281
329.4386
340.1224
376.6499
405.4187
409.3980
429.5505
453.1123
466.1499
506.9713
518.7968
539.0117
573.8385
615.3414
640.1534
654.1011
671.8648
677.6543
693.8346
701.8369
727.3147
737.6538
752.7270
780.6745
789.1343
814.5023
859.6261
861.4592
901.4179
917.3606
928.7291
938.4550
949.4020
965.0323
969.1265
983.5995
987.7194
989.7969
1003.2009
1015.1078
1018.3432
1029.7058
1035.1031
1085.6236
1095.4732
1101.7009
1121.8718
1122.9589
1144.8341
1167.6543
1173.8325
1190.5885
1201.0643
1218.3691
1270.9081
1282.8341
1289.0839
1314.3230
1318.4337
1323.6465
1344.9417
1367.4398
1373.8691
1382.5036
1407.2252
1432.9378
1434.2877
1447.4707
1457.1855
1462.8920
1468.9389
1472.7597
1479.7479
1482.2932
1489.4205
1494.5140
1549.2095
1570.7356
1588.5334
1598.3428
1609.1667
2904.2888
2937.1856
2943.7604
3015.8213
3017.0760
3021.8559
3084.9610
3102.3973
3127.7904
3137.1460
3149.1484
3160.9187
3168.8951
3170.4368
3171.4442
3442.2077
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0541
4.7750
1.7342
5.0805
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-126.4229
-173.3397
-139.0395
-19.2219
-2.6213
3.2826
Report data
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