GENERAL INFO
Title:
000107555
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/84938
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 22 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:
-848.453029935
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2528
1.5651
-0.7739
1.7642
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.3775
-118.7471
-122.2648
-1.5271
0.2001
-2.5150
JOB
|
Energies
Energy
Value
Units
SCF Done:
-848.453056563
Eh
Zero-point correction
0.352649
Eh
Thermal correction to Energy
0.372793
Eh
Thermal correction to Enthalpy
0.373737
Eh
Thermal correction to Gibbs Free Energy
0.300278
Eh
Sum of electronic and zero-point Energies
-848.100408
Eh
Sum of electronic and thermal Energies
-848.080263
Eh
Sum of electronic and thermal Enthalpies
-848.079319
Eh
Sum of electronic and thermal Free Energies
-848.152779
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.4649
24.5398
32.4198
36.7194
52.3023
74.1513
88.5350
93.6940
133.1866
141.4733
149.2750
156.6304
177.7232
177.9875
231.4723
243.4005
272.5512
284.4107
346.5802
410.2458
420.2189
424.4131
461.9439
470.0426
507.3656
512.7436
528.5371
572.4460
591.1966
639.5288
678.7088
719.6883
721.7257
727.9548
750.1335
759.4009
783.9337
786.9006
817.2185
821.2197
823.5565
885.5061
889.1572
895.7392
906.3791
926.4699
970.0516
987.3669
993.3187
996.3846
997.4293
1016.7982
1026.9145
1034.6165
1056.2312
1071.5173
1079.7150
1084.8987
1098.8778
1110.5858
1122.9223
1145.4306
1171.7596
1181.0343
1188.0912
1212.3980
1224.7854
1227.6812
1237.2049
1264.4920
1266.7614
1270.3941
1280.6075
1292.1128
1293.6590
1312.3011
1345.4448
1356.7502
1363.9609
1374.6825
1389.9489
1403.0614
1422.6550
1435.8154
1440.6059
1450.2054
1462.3412
1463.1935
1468.4129
1475.4925
1477.1705
1483.1375
1488.5125
1513.1506
1578.5684
1597.4330
1635.4106
1652.6147
2950.7831
2951.8026
2959.7165
2968.7344
2971.5743
2982.4583
2986.2730
2993.7548
2995.9669
3014.6898
3029.1466
3036.3461
3061.5241
3067.9488
3071.0002
3123.0918
3130.0526
3137.1039
3155.4442
3156.9177
3176.9858
3212.7363
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2170
1.7500
0.0506
1.7641
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.5923
-117.2708
-123.5821
-1.1165
-0.4893
-0.0183
Report data
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