GENERAL INFO
Title:
000115648
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89947
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 23 H 30 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:
-1077.72306343
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2464
-3.8374
0.9925
3.9714
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-142.1448
-150.0871
-155.5771
-3.1435
-3.2985
-1.9645
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1077.72303529
Eh
Zero-point correction
0.478219
Eh
Thermal correction to Energy
0.504205
Eh
Thermal correction to Enthalpy
0.505150
Eh
Thermal correction to Gibbs Free Energy
0.416066
Eh
Sum of electronic and zero-point Energies
-1077.244817
Eh
Sum of electronic and thermal Energies
-1077.218830
Eh
Sum of electronic and thermal Enthalpies
-1077.217886
Eh
Sum of electronic and thermal Free Energies
-1077.306970
Eh
IR spectrum
Selected frequency:
.... select ....
Base
2.0760
18.5551
20.8749
36.3687
44.0877
46.3590
54.3717
59.9932
67.8784
86.3117
90.6013
116.3819
118.0804
145.2228
160.8878
201.3715
205.4561
217.7832
238.7161
257.5310
260.1818
271.2263
281.9648
316.3801
328.4815
342.5474
400.5268
404.9645
409.8516
424.8264
457.6508
485.3444
507.4937
515.8666
524.9019
542.1462
560.6723
570.3106
613.8247
619.3575
626.6289
704.3338
707.0685
712.5016
719.1726
742.1906
754.4816
758.7219
763.8015
771.8949
783.7897
802.0547
816.7760
848.6070
852.6405
857.3838
877.2332
897.5535
909.1047
935.5830
939.8399
962.6730
973.1688
979.9684
981.3981
988.3503
989.9923
997.1387
1021.5894
1022.7876
1024.8191
1032.8403
1035.3394
1052.0435
1059.1504
1077.9135
1081.4820
1083.3517
1088.3783
1090.1363
1113.8656
1138.6455
1139.5724
1158.7772
1169.8021
1172.0721
1173.6401
1196.6435
1201.4579
1204.2443
1209.2402
1217.2724
1219.1451
1253.2535
1265.1664
1274.8402
1279.4600
1286.2127
1287.4188
1291.6674
1311.6131
1325.4116
1332.6550
1340.4821
1343.0306
1352.0398
1369.0244
1370.2552
1378.3755
1382.9742
1385.9384
1388.7286
1438.2132
1446.3515
1447.3393
1453.2532
1457.6982
1465.6848
1467.1505
1469.5134
1474.5881
1478.2798
1479.1742
1483.5284
1486.0922
1488.0279
1498.3116
1590.4840
1595.9290
1597.4321
1613.6794
1616.5599
2834.5284
2847.6450
2967.9911
2977.4914
2982.9844
2984.2592
2987.5002
2999.0747
3006.2303
3022.9449
3031.7043
3032.4244
3037.9272
3047.7236
3053.0192
3072.2602
3074.6152
3077.4799
3080.7938
3087.9446
3117.7787
3121.1618
3124.1411
3128.7180
3135.6996
3141.6809
3144.9083
3160.1454
3160.9671
3540.4370
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3087
-3.7705
-1.2104
3.9720
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-142.3586
-150.1251
-155.5867
4.5510
-2.6199
1.9775
Report data
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