GENERAL INFO
Title:
000115687
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89944
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 23 N 1 O 4
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:
-1130.05206420
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9909
-1.3749
0.3735
2.4482
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-129.1591
-125.5989
-148.7585
-2.8534
-0.9524
-0.1642
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1130.05204009
Eh
Zero-point correction
0.389927
Eh
Thermal correction to Energy
0.413002
Eh
Thermal correction to Enthalpy
0.413946
Eh
Thermal correction to Gibbs Free Energy
0.336387
Eh
Sum of electronic and zero-point Energies
-1129.662113
Eh
Sum of electronic and thermal Energies
-1129.639038
Eh
Sum of electronic and thermal Enthalpies
-1129.638094
Eh
Sum of electronic and thermal Free Energies
-1129.715653
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.0797
26.3474
29.2804
55.8771
75.0130
77.2516
103.2541
113.0875
125.1279
141.0787
153.3347
186.0032
193.5098
220.1297
225.4428
236.0344
247.2171
264.0067
292.6029
303.0040
308.5684
334.0639
345.5337
355.0532
369.4572
387.0319
410.9773
425.9588
454.0861
459.4700
466.5471
486.3867
503.8670
537.0732
565.8522
596.1767
621.1035
632.2267
644.4945
664.4096
680.4472
702.0582
721.7143
754.1728
765.6179
807.1890
810.3331
817.3522
824.4879
855.0477
867.9993
892.0193
907.7928
913.5619
932.8766
935.2513
947.9980
952.6295
967.9963
984.7722
991.2133
997.7726
1013.9698
1020.7491
1034.3568
1037.0708
1042.2522
1069.0639
1089.7123
1112.1266
1113.5700
1120.3749
1126.4452
1136.4506
1139.5372
1161.6860
1169.3721
1172.3347
1191.1047
1200.9999
1207.5393
1229.2433
1236.6064
1242.6522
1260.5091
1265.4498
1268.8574
1287.3791
1297.6170
1299.0349
1354.3272
1359.8363
1372.5170
1379.2276
1387.4942
1414.2163
1421.2990
1434.8769
1440.2115
1443.6785
1461.2247
1463.8770
1465.0691
1465.9605
1469.1730
1474.6594
1475.3722
1478.3246
1479.2360
1480.6538
1485.6888
1569.3743
1592.3821
1614.4994
1628.1238
2857.0092
2864.9731
2881.6450
2951.7594
2990.1532
3000.9698
3024.6100
3027.7998
3030.4499
3036.1793
3044.0385
3082.3377
3086.7088
3101.2079
3119.0787
3122.4095
3125.5361
3135.3320
3149.8779
3156.1220
3170.9768
3174.9597
3186.2828
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.4193
-0.0833
0.3674
2.4485
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-131.2702
-124.2127
-148.6891
1.0690
0.7536
-1.3002
Report data
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