GENERAL INFO
Title:
000064874
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38832
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 19 N 1 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:
-863.273034034
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0978
-0.3129
-2.8282
3.0498
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-108.9005
-101.3572
-124.6643
-1.9447
4.2879
2.6048
JOB
|
Energies
Energy
Value
Units
SCF Done:
-863.272986914
Eh
Zero-point correction
0.319898
Eh
Thermal correction to Energy
0.338016
Eh
Thermal correction to Enthalpy
0.338960
Eh
Thermal correction to Gibbs Free Energy
0.270471
Eh
Sum of electronic and zero-point Energies
-862.953089
Eh
Sum of electronic and thermal Energies
-862.934971
Eh
Sum of electronic and thermal Enthalpies
-862.934027
Eh
Sum of electronic and thermal Free Energies
-863.002516
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-11.8059
14.4092
22.9222
27.8205
41.4485
56.6764
93.7852
96.6778
127.4223
178.0492
200.4892
216.4644
225.9364
258.4660
288.7393
311.6789
335.6387
357.6863
403.4578
430.3885
465.3600
473.2835
486.9900
495.9201
545.7519
564.9149
580.3898
592.3563
598.6425
617.5279
695.6004
705.8510
716.7082
742.3964
753.3763
755.3271
792.6762
799.5345
842.7761
850.8709
854.9876
914.3326
918.2103
929.4128
937.6317
971.3718
977.6365
989.9686
990.5412
995.1594
1005.8013
1019.4636
1026.8168
1042.5680
1070.7878
1087.3483
1107.8784
1111.0914
1147.2269
1149.3593
1171.7313
1172.2818
1185.8638
1186.1367
1209.6325
1213.8871
1225.5489
1234.2425
1254.0285
1286.5451
1308.4214
1314.5022
1338.0104
1352.0708
1386.1126
1392.1758
1428.2779
1440.4069
1442.9155
1457.8604
1461.5660
1462.4549
1468.9398
1471.6131
1481.3715
1486.2966
1491.0403
1594.7293
1598.9342
1608.4202
1614.3140
1617.3040
2960.6506
2966.7769
2982.6323
2999.3333
3028.4273
3051.9643
3056.3706
3082.4653
3113.6477
3115.0445
3116.4141
3124.1417
3132.1598
3136.0580
3146.8867
3154.5548
3163.4047
3168.3948
3550.0905
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.1203
0.9206
-2.6830
3.0498
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-108.7108
-101.4543
-124.8486
-1.0374
-4.5637
2.6989
Report data
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