GENERAL INFO
Title:
000059319
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37770
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 24 N 2 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:
-1148.34680582
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.9822
0.0983
-1.9478
4.4341
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-144.6308
-147.8524
-151.5810
-5.5260
12.6748
-0.1300
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1148.34671098
Eh
Zero-point correction
0.409714
Eh
Thermal correction to Energy
0.433084
Eh
Thermal correction to Enthalpy
0.434028
Eh
Thermal correction to Gibbs Free Energy
0.354688
Eh
Sum of electronic and zero-point Energies
-1147.936997
Eh
Sum of electronic and thermal Energies
-1147.913627
Eh
Sum of electronic and thermal Enthalpies
-1147.912683
Eh
Sum of electronic and thermal Free Energies
-1147.992023
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-6.4219
17.4363
21.1536
41.0348
48.7392
55.6473
62.8749
76.1482
82.7861
103.5376
118.6992
127.2655
153.5535
175.1912
203.5262
228.3295
229.6586
256.5792
275.5110
288.9069
302.3467
330.2759
337.1390
356.1663
375.3670
388.9875
404.0395
407.3306
439.0472
482.7379
486.2507
501.8682
532.5291
553.3032
564.1676
580.3601
616.7484
617.2631
622.5863
646.9137
695.1280
695.9604
699.1787
707.5904
759.8422
763.8596
778.4617
798.1320
805.6162
809.8861
819.2716
837.6392
845.9556
855.9587
888.1813
910.4380
911.4150
932.3221
965.0657
967.3918
979.5678
980.5061
984.2305
990.6386
996.4147
997.4194
1010.0702
1019.8996
1023.8664
1030.0085
1040.5423
1069.6158
1083.3897
1087.9910
1107.2236
1113.3953
1135.0530
1136.4931
1158.8888
1169.8620
1174.5420
1184.6811
1186.0174
1191.2602
1200.1139
1208.0414
1234.0449
1248.0221
1253.2632
1280.6860
1289.3344
1314.5352
1321.8413
1329.7357
1342.3144
1349.2271
1354.6829
1365.7780
1378.6735
1383.6649
1395.3653
1400.4566
1432.5880
1434.1772
1444.1182
1460.4883
1462.9228
1466.8468
1473.4769
1475.5892
1484.3784
1486.1617
1487.7514
1512.9445
1589.8800
1595.2311
1603.0957
1609.8041
1612.6613
1618.6988
2951.4407
2969.9546
2996.6557
3004.4993
3010.1967
3011.5697
3061.6874
3070.7059
3077.9724
3081.3985
3090.8478
3093.0247
3101.6724
3109.1752
3122.0513
3128.6017
3129.7540
3140.6369
3142.4287
3157.6799
3162.9530
3169.4464
3195.9877
3552.0026
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.0048
-0.1418
1.8983
4.4342
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-146.1975
-147.4016
-151.3537
6.6205
-12.3624
-0.3212
Report data
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