GENERAL INFO
Title:
000055229
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37217
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 22 N 2 O 1
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:
-996.836955949
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7494
2.0116
0.1716
2.1535
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-124.3822
-127.0570
-140.4519
-8.7953
10.6669
-10.3940
JOB
|
Energies
Energy
Value
Units
SCF Done:
-996.836970724
Eh
Zero-point correction
0.376129
Eh
Thermal correction to Energy
0.398294
Eh
Thermal correction to Enthalpy
0.399238
Eh
Thermal correction to Gibbs Free Energy
0.323294
Eh
Sum of electronic and zero-point Energies
-996.460842
Eh
Sum of electronic and thermal Energies
-996.438677
Eh
Sum of electronic and thermal Enthalpies
-996.437733
Eh
Sum of electronic and thermal Free Energies
-996.513676
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.7504
23.4652
30.9790
52.3442
70.2660
76.8241
88.1845
116.5751
135.6933
154.2207
160.1555
176.4905
186.3419
188.2964
208.8342
238.9231
287.9787
304.8133
305.8513
338.1654
361.1074
378.8276
403.6447
410.9797
418.4860
431.9919
462.3791
474.0806
490.6090
514.3044
523.8347
532.5248
544.0249
566.2482
602.1526
621.6558
627.5877
653.6468
662.2880
695.7208
722.1561
755.6066
756.2229
765.4439
781.1935
782.2566
809.4391
827.5029
836.7583
848.6821
867.7498
871.9762
900.1056
923.0344
928.2586
932.5153
938.2537
941.2620
948.1732
958.2823
970.4968
985.2546
997.9837
1006.3805
1010.9412
1022.9337
1032.6917
1103.7023
1116.0914
1123.9727
1149.1740
1149.5939
1168.0210
1170.9832
1182.8313
1188.1604
1200.5300
1215.8037
1239.5815
1275.3790
1277.4890
1295.7525
1319.5920
1330.4214
1340.1540
1346.1653
1351.2037
1380.6016
1389.9089
1396.5734
1403.0463
1420.5064
1422.4484
1438.3993
1455.1468
1459.7859
1464.7638
1468.3281
1469.9788
1472.2277
1487.5381
1490.9475
1505.4880
1540.9970
1563.5025
1586.1335
1606.9362
1618.0238
1636.8846
1645.8055
2969.4985
2982.7756
2988.3033
2993.4375
3063.6895
3084.1700
3093.7556
3095.4703
3095.8614
3101.9052
3113.7924
3115.9567
3121.5698
3126.9637
3132.1883
3139.8511
3142.3871
3160.2391
3160.5181
3165.8037
3183.9156
3537.1737
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7935
1.7094
-1.0424
2.1537
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-125.5407
-121.2260
-146.2566
13.0902
5.3460
1.5640
Report data
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