GENERAL INFO
Title:
000055330
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37147
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 18 N 2 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:
-764.234550227
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6740
1.3337
0.8783
1.7334
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.9848
-105.1933
-93.0192
-0.3097
-1.1725
2.8344
JOB
|
Energies
Energy
Value
Units
SCF Done:
-764.234490789
Eh
Zero-point correction
0.282193
Eh
Thermal correction to Energy
0.299750
Eh
Thermal correction to Enthalpy
0.300695
Eh
Thermal correction to Gibbs Free Energy
0.237084
Eh
Sum of electronic and zero-point Energies
-763.952298
Eh
Sum of electronic and thermal Energies
-763.934740
Eh
Sum of electronic and thermal Enthalpies
-763.933796
Eh
Sum of electronic and thermal Free Energies
-763.997407
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.6476
45.7989
69.4608
76.7038
101.6115
148.1720
167.1247
168.7645
177.0363
188.8323
208.2839
219.3846
223.6505
231.5509
256.9967
266.8408
304.8552
329.1387
375.3637
401.7594
419.0243
437.8491
452.7410
477.6594
496.8177
566.6415
657.8954
662.1200
668.9491
701.3150
720.1503
751.1477
775.1354
782.4745
817.7116
890.5617
927.0218
931.6721
943.1059
948.5504
961.5438
1033.5107
1049.3387
1061.8486
1075.6669
1093.5483
1109.6416
1153.8067
1155.3444
1180.9444
1192.5548
1203.7758
1270.9582
1302.0796
1307.0938
1324.3674
1336.4621
1341.1579
1350.0113
1371.6728
1376.6976
1391.0693
1392.4150
1400.8985
1403.0461
1447.9012
1460.9521
1466.7874
1472.7515
1474.2969
1480.8826
1481.3186
1485.9898
1487.5377
1497.2429
1584.8941
1641.3199
1648.4965
2979.1975
2983.3776
2990.1677
2993.0758
2993.4300
3018.5372
3040.3891
3049.1049
3069.8854
3079.7621
3080.2354
3082.3754
3084.9364
3096.2648
3100.3841
3109.8992
3116.3583
3515.5084
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5810
-1.4546
-0.7423
1.7333
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.7749
-104.5482
-94.1392
0.7123
1.7304
4.1452
Report data
This HTML file