GENERAL INFO
Title:
000055907
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36902
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 19 N 3 O 3
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:
-1085.82303920
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.7624
-1.6838
-2.5392
8.3389
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-71.2017
-130.8796
-144.3216
15.0373
3.9267
0.4546
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1085.82304057
Eh
Zero-point correction
0.336386
Eh
Thermal correction to Energy
0.360517
Eh
Thermal correction to Enthalpy
0.361461
Eh
Thermal correction to Gibbs Free Energy
0.278926
Eh
Sum of electronic and zero-point Energies
-1085.486654
Eh
Sum of electronic and thermal Energies
-1085.462524
Eh
Sum of electronic and thermal Enthalpies
-1085.461579
Eh
Sum of electronic and thermal Free Energies
-1085.544114
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.3947
20.1608
24.8791
33.9529
47.3169
50.6222
66.3653
70.7357
78.1992
93.8936
117.2650
129.8670
154.1853
168.5545
203.1434
212.2924
224.3879
243.8543
266.6220
284.8790
301.4050
324.7259
349.6037
369.1874
393.2233
404.4331
415.7059
428.4357
446.4187
465.2552
470.5576
488.0250
507.4049
523.0902
545.1124
550.8861
577.8557
596.6177
629.1850
642.7530
654.1395
671.8188
676.5260
698.7296
730.0840
752.8470
756.6578
772.2508
802.9417
823.4243
844.5643
861.7046
872.3746
882.7431
914.3648
937.4454
946.6781
949.1357
949.6759
979.4079
981.3831
987.7630
1008.2809
1011.8345
1016.7702
1023.4274
1084.9254
1092.5896
1106.6888
1111.2157
1111.4706
1152.9879
1162.4645
1171.0919
1182.3231
1211.7145
1242.8444
1251.3559
1272.2074
1282.8257
1293.6103
1297.0359
1319.3310
1350.3145
1380.4208
1401.1469
1424.6904
1431.1352
1445.9554
1445.9910
1455.0118
1456.7363
1465.4534
1488.8942
1497.0816
1544.2203
1583.5424
1603.5500
1604.9911
1614.3974
1621.2210
1638.0655
1654.9819
1671.7968
2968.7379
2985.8833
3020.1478
3082.0331
3091.0003
3095.9339
3116.9488
3124.1211
3142.7348
3147.2767
3152.5990
3153.9715
3169.7598
3176.7132
3194.3761
3530.5739
3556.0797
3671.0514
3707.8941
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.8138
-1.6036
-2.4304
8.3387
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-70.2470
-130.9409
-145.2142
14.9726
1.7460
0.2670
Report data
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