GENERAL INFO
Title:
000109466
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85281
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 20 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:
-655.937985739
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0658
-4.2423
-0.3260
4.2553
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.7977
-93.6647
-82.0390
-17.6642
2.8000
0.3031
JOB
|
Energies
Energy
Value
Units
SCF Done:
-655.937936325
Eh
Zero-point correction
0.289768
Eh
Thermal correction to Energy
0.307660
Eh
Thermal correction to Enthalpy
0.308604
Eh
Thermal correction to Gibbs Free Energy
0.240247
Eh
Sum of electronic and zero-point Energies
-655.648168
Eh
Sum of electronic and thermal Energies
-655.630277
Eh
Sum of electronic and thermal Enthalpies
-655.629333
Eh
Sum of electronic and thermal Free Energies
-655.697689
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.9699
27.6341
39.0674
42.1389
69.4878
86.5189
103.0136
105.8522
131.6991
137.8786
165.8105
195.8700
206.6292
225.2793
229.1314
245.2868
265.0790
299.0289
345.0508
400.8978
412.6520
450.5300
542.7780
571.7298
669.0826
720.4490
729.7841
765.2753
819.7035
827.7238
870.4240
886.1495
901.5404
908.9164
945.3093
979.5859
991.5256
1002.1251
1035.1217
1048.5616
1057.7115
1077.2528
1085.2505
1086.9049
1121.6728
1140.7982
1150.8204
1192.4851
1211.3136
1240.1721
1249.3135
1255.1026
1279.9120
1284.0273
1290.9037
1294.8220
1306.5402
1333.9998
1353.8460
1364.4309
1374.1071
1378.7724
1387.9860
1389.4266
1448.6822
1456.5539
1462.5487
1464.4142
1473.3668
1476.7308
1476.7956
1477.4185
1482.0136
1488.1254
1605.1576
1648.6829
2860.0218
2874.6750
2930.5736
2947.2227
2954.4767
2965.3257
2969.7830
2971.5992
2976.9890
2986.3958
2998.7992
3002.0192
3013.0034
3025.5191
3032.5083
3055.1223
3068.0431
3069.9640
3098.8766
3114.3544
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0925
-4.1423
0.9695
4.2553
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.4842
-92.6363
-83.4881
-16.1929
8.1277
3.8878
Report data
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