GENERAL INFO
Title:
000066842
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39111
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 23 F 1 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:
-948.793723992
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.8055
-1.4590
-1.3369
3.4332
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-123.6867
-126.0363
-125.8087
-5.6662
-6.2258
-1.8861
JOB
|
Energies
Energy
Value
Units
SCF Done:
-948.793719311
Eh
Zero-point correction
0.371155
Eh
Thermal correction to Energy
0.390106
Eh
Thermal correction to Enthalpy
0.391050
Eh
Thermal correction to Gibbs Free Energy
0.325416
Eh
Sum of electronic and zero-point Energies
-948.422565
Eh
Sum of electronic and thermal Energies
-948.403614
Eh
Sum of electronic and thermal Enthalpies
-948.402670
Eh
Sum of electronic and thermal Free Energies
-948.468303
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.1472
51.2950
97.7865
109.0050
123.1599
141.8921
171.4982
197.2915
209.1638
223.8768
228.4908
246.5976
253.7535
264.9610
275.0670
292.6231
304.5426
352.3180
357.5373
384.1482
398.1721
414.9155
417.7459
442.6635
448.1091
457.7411
485.5990
519.3095
538.5495
549.9278
587.8936
596.8075
631.2771
636.9178
693.5828
698.1638
718.9995
746.3496
793.3046
824.1984
832.5210
846.4620
850.2638
856.5545
880.6359
901.9757
920.8306
943.6399
956.4096
980.4942
983.1116
1000.9571
1021.4088
1025.3144
1037.5219
1054.9424
1064.2657
1080.6145
1085.0782
1114.1316
1124.8961
1139.3508
1141.1581
1159.1932
1164.9494
1174.8472
1185.3037
1194.6487
1202.6631
1214.1332
1216.5873
1233.7710
1244.7176
1252.0860
1254.1728
1265.4171
1283.0829
1286.6184
1298.7167
1304.2553
1313.4752
1317.1041
1326.5251
1333.6058
1336.0887
1343.4630
1353.6977
1371.7135
1382.1421
1390.4590
1394.5749
1426.6855
1458.4777
1458.9202
1466.9339
1470.7136
1471.3360
1477.9811
1488.3566
1491.1244
1497.7534
1596.3659
1630.6238
2897.2507
2904.7317
2926.4683
2957.5140
2958.9573
2959.8824
2972.5703
2984.8254
2991.3724
2996.8574
3006.1989
3021.0454
3030.5601
3037.1435
3042.0742
3045.5810
3069.4114
3085.0147
3096.6785
3146.8484
3170.5194
3556.2429
3572.1642
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.8097
1.4361
-1.3529
3.4333
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-124.1821
-126.0039
-125.7778
-5.5493
6.1578
1.8616
Report data
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