GENERAL INFO
Title:
000107057
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86213
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 26 O 2
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:
-660.496617338
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.1213
0.1671
-0.9968
3.2808
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.3577
-92.3168
-93.6021
3.8799
-2.9785
1.0054
JOB
|
Energies
Energy
Value
Units
SCF Done:
-660.496563516
Eh
Zero-point correction
0.364383
Eh
Thermal correction to Energy
0.383362
Eh
Thermal correction to Enthalpy
0.384307
Eh
Thermal correction to Gibbs Free Energy
0.316794
Eh
Sum of electronic and zero-point Energies
-660.132181
Eh
Sum of electronic and thermal Energies
-660.113201
Eh
Sum of electronic and thermal Enthalpies
-660.112257
Eh
Sum of electronic and thermal Free Energies
-660.179769
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-15.7271
27.1054
34.4329
53.4905
70.6199
74.4512
82.0540
124.8278
142.0993
166.6725
168.6542
185.7514
195.0896
204.5658
219.4731
222.5797
257.9181
285.4122
298.1716
319.6373
346.2870
375.7688
377.8835
402.3667
437.0060
458.0496
490.1857
499.3537
567.4365
581.1793
722.5320
758.1604
768.6907
798.0166
825.7419
857.6652
876.4836
898.3318
942.4026
952.0201
955.2103
968.7642
997.1561
1000.1854
1008.8185
1034.0733
1048.3599
1061.2161
1087.4735
1097.7823
1102.7809
1108.4424
1113.6187
1124.7798
1133.4415
1152.6748
1161.2066
1181.2497
1185.2424
1218.9998
1237.8538
1256.3766
1305.0773
1313.9646
1320.9948
1327.6161
1338.6676
1348.2305
1358.1939
1361.0987
1378.2356
1384.8197
1386.3193
1391.0505
1400.3403
1431.8291
1449.0344
1454.6903
1455.1272
1457.3260
1458.7673
1463.8452
1467.0403
1471.0889
1475.3915
1477.2857
1478.7101
1481.8602
1490.9506
1493.2139
1688.3349
2860.5821
2928.1212
2938.4021
2944.9262
2950.4544
2957.1511
2961.5380
2966.1236
2976.9519
2998.6546
3000.1043
3004.1660
3017.0579
3020.9589
3022.2316
3033.2796
3039.8862
3046.0551
3055.2190
3068.2545
3072.4300
3077.1978
3083.1501
3097.3327
3101.5062
3110.5376
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.0406
-0.7269
-0.9962
3.2812
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.9339
-93.9402
-93.5930
1.8302
-2.6068
1.8504
Report data
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