GENERAL INFO
Title:
000059463
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37695
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 24 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:
-1035.12895480
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.7012
-4.9708
-4.6850
7.7690
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-126.3288
-138.7360
-140.5470
0.7810
0.7966
-4.9959
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1035.12889165
Eh
Zero-point correction
0.396335
Eh
Thermal correction to Energy
0.420334
Eh
Thermal correction to Enthalpy
0.421278
Eh
Thermal correction to Gibbs Free Energy
0.340366
Eh
Sum of electronic and zero-point Energies
-1034.732557
Eh
Sum of electronic and thermal Energies
-1034.708558
Eh
Sum of electronic and thermal Enthalpies
-1034.707614
Eh
Sum of electronic and thermal Free Energies
-1034.788526
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.9649
27.7860
34.6175
44.0460
48.6817
55.0651
67.2639
80.5812
97.4728
110.7673
130.4654
140.4706
162.3777
175.2725
189.5439
194.5042
209.8643
220.4717
243.3009
260.0343
281.2177
312.0157
332.1332
350.5411
363.2583
379.5743
406.3764
428.6322
461.4074
467.8506
476.2674
509.3064
523.8679
554.8793
566.8074
584.7184
607.1487
614.4216
657.8041
695.5562
709.9078
713.5894
733.0259
750.4661
763.7891
778.1852
785.3434
791.5131
803.3085
825.1337
866.5262
879.8133
893.9967
939.8954
942.1934
960.4003
968.1951
987.2293
988.8152
990.2132
994.3084
1007.6719
1015.8909
1024.3997
1041.6310
1048.3582
1059.0003
1069.7910
1080.2948
1081.6776
1097.0392
1117.6262
1134.2599
1168.1824
1172.7330
1172.7855
1191.5051
1208.7104
1210.9873
1235.9542
1252.2073
1262.2264
1282.7168
1296.5724
1321.0851
1323.0630
1341.4402
1358.2054
1370.6484
1376.8439
1377.7068
1386.5577
1392.2554
1394.4306
1409.3985
1430.9232
1434.1720
1443.1608
1457.1969
1465.1352
1466.9766
1469.2543
1478.3270
1479.6901
1481.0210
1481.7185
1486.9373
1494.5933
1560.8163
1585.0781
1589.5678
1590.6704
1608.5492
1612.6015
2976.7464
2979.8505
2984.7332
2985.8390
3002.2968
3007.9308
3049.0374
3056.9757
3061.6815
3068.6908
3085.3565
3085.5277
3085.9058
3092.4638
3101.9848
3119.4978
3124.2690
3134.1594
3134.8468
3145.6435
3153.1108
3153.9710
3165.5309
3168.3647
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.9956
4.4104
4.9939
7.7688
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-127.0332
-138.6997
-142.1075
-2.0834
-1.9398
-5.5811
Report data
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