GENERAL INFO
Title:
000105664
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86675
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 24 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:
-734.507148626
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2909
0.0493
0.0791
0.3055
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.4327
-98.6149
-103.5412
3.5727
-0.3227
-3.5582
JOB
|
Energies
Energy
Value
Units
SCF Done:
-734.507100587
Eh
Zero-point correction
0.350482
Eh
Thermal correction to Energy
0.368840
Eh
Thermal correction to Enthalpy
0.369784
Eh
Thermal correction to Gibbs Free Energy
0.303614
Eh
Sum of electronic and zero-point Energies
-734.156618
Eh
Sum of electronic and thermal Energies
-734.138261
Eh
Sum of electronic and thermal Enthalpies
-734.137316
Eh
Sum of electronic and thermal Free Energies
-734.203487
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.9917
32.3128
49.6589
74.8460
80.2123
93.9499
112.8059
171.7235
176.3851
199.5213
220.3066
241.3940
252.2176
274.2002
282.8976
291.4820
320.7072
326.8623
329.5475
372.9850
375.9301
407.9087
420.8077
447.6183
458.7999
470.9297
534.4697
579.3440
648.9122
693.9818
737.9072
786.4385
798.0177
822.3438
836.8142
846.4806
882.3917
888.2365
920.1836
924.5847
928.6802
942.9274
949.0014
970.6063
997.4668
1015.2863
1018.7908
1047.3313
1054.4265
1069.4700
1095.2009
1108.5205
1116.2165
1121.6722
1156.5452
1181.0418
1191.5808
1205.3240
1225.8324
1236.4366
1246.7476
1255.0087
1280.3426
1288.6336
1304.5701
1311.6739
1322.0186
1337.3742
1341.4947
1346.2474
1357.0168
1362.9681
1374.3354
1378.8572
1391.1325
1403.6078
1456.0697
1457.2490
1463.2751
1463.2952
1464.7334
1468.0505
1468.7227
1473.3244
1475.6001
1482.8779
1484.6675
1493.2943
1501.8050
1614.0720
2952.9254
2966.8525
2967.2497
2968.7003
2970.9335
2973.8039
2974.1746
2987.4591
2993.0861
3019.9390
3029.5683
3031.0267
3040.7034
3051.3246
3055.5360
3057.9818
3061.9207
3063.2478
3068.9894
3074.1573
3087.8897
3094.8645
3120.0258
3121.0829
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2883
-0.0213
0.0988
0.3055
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-84.9128
-98.9251
-103.7475
2.6159
-0.6631
3.2149
Report data
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