GENERAL INFO
Title:
000107238
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85303
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 22 N 2 O 1
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:
-616.260823725
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.0605
2.7178
-1.2199
4.2710
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.3004
-85.9857
-88.5186
-6.7551
-0.3654
-0.1630
JOB
|
Energies
Energy
Value
Units
SCF Done:
-616.260820392
Eh
Zero-point correction
0.318023
Eh
Thermal correction to Energy
0.334189
Eh
Thermal correction to Enthalpy
0.335133
Eh
Thermal correction to Gibbs Free Energy
0.276367
Eh
Sum of electronic and zero-point Energies
-615.942798
Eh
Sum of electronic and thermal Energies
-615.926631
Eh
Sum of electronic and thermal Enthalpies
-615.925687
Eh
Sum of electronic and thermal Free Energies
-615.984453
Eh
IR spectrum
Selected frequency:
.... select ....
Base
52.2125
78.1137
107.9519
124.6058
147.0228
158.5630
164.1051
195.9691
210.3878
215.7223
226.6212
245.6998
274.1496
287.3028
302.7365
318.0726
329.3342
347.2256
360.1370
413.2078
421.1266
481.6731
494.5181
529.2615
563.4107
590.0952
638.1022
689.3045
808.8643
816.8722
842.9183
876.0514
895.8434
926.5019
928.4099
943.2403
963.5729
1004.1021
1013.8148
1031.7747
1042.8733
1070.8943
1080.0985
1089.0564
1094.7045
1117.3703
1121.4969
1163.9697
1181.9818
1196.2658
1233.3278
1242.7209
1255.8499
1267.6255
1269.2657
1312.6162
1316.1470
1327.8991
1350.2158
1365.9082
1367.8976
1375.9357
1381.6998
1391.0423
1394.1980
1429.9054
1445.5687
1448.7621
1453.8906
1461.5882
1463.2963
1464.1437
1467.1061
1472.0483
1478.3454
1478.7882
1481.2722
1489.2004
1493.9952
1580.9283
2826.6920
2837.2743
2864.1255
2971.7787
2982.0690
2983.0635
2987.6116
2996.4061
3022.1471
3022.6864
3032.5822
3035.7183
3039.2369
3069.3746
3076.3307
3080.5852
3082.0256
3091.4890
3100.9683
3106.7748
3109.7000
3138.7691
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.0157
-2.7555
-1.2468
4.2710
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.1440
-86.2043
-88.5599
-6.8381
0.1992
0.1830
Report data
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