GENERAL INFO
Title:
000109616
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85262
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 28 N 2 O 6 Si 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:
-1284.91991686
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3291
3.3697
2.5239
4.4149
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-109.7093
-128.6298
-123.4787
0.5360
-9.0454
-7.0756
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1284.91992853
Eh
Zero-point correction
0.402334
Eh
Thermal correction to Energy
0.429513
Eh
Thermal correction to Enthalpy
0.430457
Eh
Thermal correction to Gibbs Free Energy
0.342764
Eh
Sum of electronic and zero-point Energies
-1284.517595
Eh
Sum of electronic and thermal Energies
-1284.490416
Eh
Sum of electronic and thermal Enthalpies
-1284.489472
Eh
Sum of electronic and thermal Free Energies
-1284.577165
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-26.5896
23.9056
32.8348
41.3291
50.2974
58.9589
64.7203
70.0122
76.5086
77.6977
84.3322
89.4900
93.9112
97.7928
114.6603
117.9103
132.6616
149.1653
150.2291
171.8978
174.0733
187.8933
210.2820
222.5413
226.0865
244.6094
263.3547
268.7660
287.8863
301.9813
340.5219
355.5247
360.1007
396.0105
421.9429
429.0413
469.1533
488.9291
505.6889
570.6207
588.6590
670.0582
711.7895
726.8258
765.3943
774.5334
778.7664
804.6441
808.8634
817.1167
860.8794
883.4374
938.3611
955.8807
992.8630
999.4400
1003.7455
1012.6756
1022.8667
1033.0013
1038.6944
1048.7787
1055.7645
1058.9043
1104.1669
1119.8368
1121.5093
1122.9830
1123.4550
1137.9434
1145.9562
1146.8056
1156.1431
1160.5351
1178.3580
1198.7667
1215.3415
1226.7645
1261.6020
1270.7105
1304.1994
1311.5424
1331.5872
1336.9979
1353.4553
1359.6887
1364.1527
1378.0917
1380.0426
1392.7557
1393.7295
1399.8643
1412.7400
1439.3548
1442.5647
1444.6056
1447.1116
1451.9341
1452.7883
1453.9521
1463.6304
1466.4824
1468.2600
1470.6549
1473.4042
1474.3135
1475.8002
1477.3177
1483.4439
1484.2393
2926.9244
2939.8638
2944.9749
2945.2389
2947.3106
2954.2528
2957.3956
2971.3131
2979.2565
2989.2794
3008.0085
3011.0806
3013.4238
3015.6829
3028.6390
3029.8381
3042.7712
3045.7313
3047.1662
3066.9155
3078.7450
3082.1984
3086.5803
3087.7502
3106.0596
3235.7203
3502.5950
3504.5995
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0082
3.7557
-2.0898
4.4146
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.3395
-129.5784
-120.9264
-1.3591
-9.1414
7.6456
Report data
This HTML file