GENERAL INFO
Title:
000113435
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87603
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 28 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:
-699.749592258
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3892
0.0415
2.2219
2.6208
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-97.9307
-100.6623
-103.2374
-6.3928
-5.2330
-0.6260
JOB
|
Energies
Energy
Value
Units
SCF Done:
-699.749385363
Eh
Zero-point correction
0.392331
Eh
Thermal correction to Energy
0.413869
Eh
Thermal correction to Enthalpy
0.414814
Eh
Thermal correction to Gibbs Free Energy
0.336307
Eh
Sum of electronic and zero-point Energies
-699.357054
Eh
Sum of electronic and thermal Energies
-699.335516
Eh
Sum of electronic and thermal Enthalpies
-699.334572
Eh
Sum of electronic and thermal Free Energies
-699.413079
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.3989
12.7119
14.0343
27.0700
40.2943
59.4088
66.2298
90.7475
99.0953
103.1845
147.5474
154.7647
169.2316
191.1808
199.8942
222.2499
223.2617
235.9228
239.8613
271.5196
299.6533
337.1536
373.6968
396.0195
415.4570
444.6384
457.3122
477.1505
516.5250
536.3768
564.3949
701.6973
739.0334
778.4448
786.0616
792.5964
816.6759
831.5073
845.6142
864.5594
911.3373
937.2244
941.1044
963.5144
971.7598
974.4214
985.6981
1006.3008
1018.2400
1036.1822
1040.8734
1043.5326
1059.5509
1065.6815
1099.5606
1106.6094
1116.4917
1129.3066
1134.0614
1142.9017
1162.8492
1166.0645
1208.4157
1242.7310
1250.8001
1252.2679
1279.4584
1283.7234
1293.4507
1299.3273
1306.0111
1322.3295
1326.3786
1330.5939
1348.4637
1350.3284
1377.0541
1382.3391
1389.7079
1392.0659
1392.9251
1399.9781
1426.7281
1453.5870
1456.6227
1458.1268
1464.3659
1465.3197
1466.6628
1470.9186
1474.7861
1477.1500
1479.2176
1481.9485
1485.4923
1490.1029
1492.7420
1667.2576
2864.7404
2919.1755
2943.4435
2946.9797
2950.8224
2955.7814
2963.7770
2968.1209
2971.4584
2976.4684
2991.3968
2994.0060
2997.6365
2999.9209
3014.5890
3025.6995
3036.6947
3047.2661
3056.0002
3064.7684
3068.8746
3084.4837
3085.5929
3088.5293
3095.0586
3098.4579
3113.0841
3187.7760
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3227
-0.1187
2.2600
2.6213
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.1096
-98.9939
-103.0249
-6.2606
5.4184
-0.3914
Report data
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