GENERAL INFO
Title:
000065776
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38327
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 26 N 2 O 2
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:
-1112.42598792
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.8021
3.1544
1.9648
5.3167
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-124.9901
-154.0805
-153.2750
6.4615
15.0315
-5.3352
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1112.42600026
Eh
Zero-point correction
0.429560
Eh
Thermal correction to Energy
0.455852
Eh
Thermal correction to Enthalpy
0.456797
Eh
Thermal correction to Gibbs Free Energy
0.368263
Eh
Sum of electronic and zero-point Energies
-1111.996440
Eh
Sum of electronic and thermal Energies
-1111.970148
Eh
Sum of electronic and thermal Enthalpies
-1111.969204
Eh
Sum of electronic and thermal Free Energies
-1112.057737
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.6791
14.3420
20.0912
22.3523
35.0498
42.9743
58.6510
72.2342
79.0241
93.9688
118.7024
123.8675
146.7978
150.6516
157.8380
169.6239
186.4816
209.6828
219.5521
228.1993
249.9698
260.2777
276.4993
297.7208
323.1612
336.0328
341.2653
349.2757
370.8204
402.2518
420.7377
430.5588
436.6594
455.0434
508.5309
523.6193
555.4561
573.4787
582.8719
596.9307
614.5757
631.7368
665.4088
693.1463
706.8212
722.8849
742.1500
758.3071
765.7130
795.7360
798.1920
817.3090
823.2034
834.5580
855.6030
874.6379
910.4022
926.5141
932.0445
949.6613
966.0003
979.0862
989.7003
997.3356
1009.9665
1027.0569
1031.5843
1033.5324
1036.4618
1041.9369
1047.5955
1051.6725
1066.4917
1084.6633
1088.6634
1092.2720
1096.8080
1139.6331
1144.1365
1171.0942
1173.2603
1177.3713
1188.8524
1202.5580
1204.6583
1232.3960
1239.6511
1264.3028
1265.9623
1286.1581
1301.9497
1313.3214
1326.9986
1346.5993
1367.8541
1385.6598
1388.1152
1392.2643
1403.0848
1412.5463
1420.0247
1423.6713
1441.8965
1443.3189
1459.8198
1461.1312
1461.6773
1465.8153
1465.9856
1470.4618
1474.2320
1474.7310
1475.6927
1480.6011
1483.2036
1484.2467
1487.5794
1488.5242
1576.9110
1595.6350
1598.9519
1612.3274
1614.9861
1625.0728
2847.6732
2855.8945
2875.0861
2967.5426
2969.1076
2995.4673
3017.1277
3019.6152
3030.3442
3038.4468
3038.9373
3039.5463
3042.4316
3078.3914
3079.1396
3085.5200
3091.0201
3098.6447
3111.8133
3127.3216
3134.9583
3138.2795
3149.1315
3164.0640
3165.1800
3168.1039
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.8582
3.3095
1.5542
5.3155
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-123.6223
-155.6272
-151.7089
8.2492
13.7684
-4.7724
Report data
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