GENERAL INFO
Title:
000058871
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38123
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 27 N 1 O 3
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:
-1133.46297889
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.5852
0.4395
-1.9037
4.0830
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-145.7631
-144.2532
-158.0827
0.5166
6.6048
0.4655
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1133.46296649
Eh
Zero-point correction
0.442792
Eh
Thermal correction to Energy
0.466463
Eh
Thermal correction to Enthalpy
0.467408
Eh
Thermal correction to Gibbs Free Energy
0.387120
Eh
Sum of electronic and zero-point Energies
-1133.020175
Eh
Sum of electronic and thermal Energies
-1132.996503
Eh
Sum of electronic and thermal Enthalpies
-1132.995559
Eh
Sum of electronic and thermal Free Energies
-1133.075846
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-12.2411
16.6598
23.3618
36.2691
37.8887
51.9746
62.0430
66.9622
67.9122
104.3780
109.7255
129.3513
167.5398
193.8409
212.6068
226.1287
238.1982
248.6139
254.9729
289.2853
313.7870
328.0072
355.9654
370.9843
377.4725
403.0871
406.6809
407.2377
435.5339
451.3071
455.1264
457.7592
484.4387
520.3507
550.6504
569.7015
595.5270
616.3724
618.0124
641.5574
698.0767
704.5679
711.7997
743.7720
754.5003
770.8878
786.4582
798.8009
806.0429
815.2989
850.6100
854.0651
855.9248
862.0976
876.5632
894.4245
906.8716
916.4296
936.3712
944.8637
958.0804
976.0747
985.0837
990.2923
990.7584
993.4708
995.7706
1002.1438
1017.0039
1027.9295
1029.2516
1040.5969
1043.9342
1048.8398
1079.3937
1089.4129
1092.5627
1101.2639
1113.6405
1124.7325
1151.3060
1160.4501
1161.3872
1168.5288
1171.3033
1174.4446
1180.0275
1188.0511
1189.7277
1216.0299
1234.6546
1245.4794
1259.7765
1266.9059
1283.2622
1293.8024
1300.8868
1311.7917
1317.5909
1331.7604
1332.1727
1342.6319
1348.8205
1353.4572
1359.6842
1371.6412
1380.4387
1383.7702
1398.8942
1432.6033
1439.7481
1452.2526
1453.5512
1460.9906
1461.2929
1466.6635
1468.4203
1476.2351
1477.3753
1481.9396
1483.7559
1590.2687
1591.6402
1601.7001
1610.6753
1613.9600
2827.4590
2836.4485
2886.2847
2970.1446
2988.0896
2989.2955
3012.0619
3025.3864
3027.4310
3031.7780
3038.7055
3039.5004
3049.1908
3058.2071
3078.8915
3104.5119
3114.9475
3122.6029
3125.1792
3133.5697
3137.6815
3149.1086
3152.6602
3160.8235
3165.3929
3175.3213
3434.7103
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.5347
-0.9421
-1.8136
4.0830
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-146.0102
-144.7911
-158.3171
1.5197
-5.7845
1.7157
Report data
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