GENERAL INFO
Title:
000108434
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85993
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 17 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:
-633.707106815
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.5695
-2.6822
0.1658
3.7181
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-92.0382
-84.6424
-81.9422
11.7188
-6.0348
-0.0175
JOB
|
Energies
Energy
Value
Units
SCF Done:
-633.707050624
Eh
Zero-point correction
0.262683
Eh
Thermal correction to Energy
0.277075
Eh
Thermal correction to Enthalpy
0.278020
Eh
Thermal correction to Gibbs Free Energy
0.220918
Eh
Sum of electronic and zero-point Energies
-633.444368
Eh
Sum of electronic and thermal Energies
-633.429975
Eh
Sum of electronic and thermal Enthalpies
-633.429031
Eh
Sum of electronic and thermal Free Energies
-633.486132
Eh
IR spectrum
Selected frequency:
.... select ....
Base
37.5864
47.9739
62.0899
90.5136
110.9526
146.6160
164.2838
205.3766
224.6383
256.0961
306.1321
320.7138
335.1145
390.2202
406.7880
412.6217
447.8309
462.6935
516.1798
550.3342
599.7427
615.3926
633.0783
708.7893
750.5300
806.3398
812.8952
839.3894
868.6491
878.1511
922.5997
937.4287
978.6485
985.0248
989.8733
995.7943
1000.4833
1019.8267
1027.9867
1041.7887
1079.4155
1097.3697
1108.9230
1121.8782
1168.2262
1172.3523
1183.1628
1205.5844
1211.3392
1218.5011
1249.9364
1276.5922
1317.4360
1326.2522
1333.8749
1352.9334
1355.7965
1370.4940
1383.8524
1386.4478
1433.1216
1438.8487
1444.3967
1465.3884
1470.2887
1474.1214
1480.9214
1484.5915
1591.6652
1610.0810
2857.7460
2873.3136
2908.2681
2992.9840
3005.3585
3022.6716
3027.0807
3043.2056
3082.1282
3092.4843
3119.6031
3125.6703
3137.4281
3148.2058
3165.3594
3483.4641
3498.4423
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.1859
2.8025
-1.0918
3.7181
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.2052
-86.3028
-83.6384
-9.1236
9.1893
2.4997
Report data
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