GENERAL INFO
Title:
/Bach_eth_system Bach_eth_cis_lactone
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/216566
Program:
Gaussian 09 AM64L-G09RevD.01
Author:
Guo, Wentao
Formula:
C19H23BrO10Rh2
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4280.84064246
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.4358
-3.2172
-2.7165
4.4488
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-218.9285
-210.8644
-219.7161
8.1839
-3.3869
-12.8476
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4280.84064246
Eh
Zero-point correction
0.410996
Eh
Thermal correction to Energy
0.447012
Eh
Thermal correction to Enthalpy
0.447957
Eh
Thermal correction to Gibbs Free Energy
0.338766
Eh
Sum of electronic and zero-point Energies
-4280.429647
Eh
Sum of electronic and thermal Energies
-4280.393630
Eh
Sum of electronic and thermal Enthalpies
-4280.392686
Eh
Sum of electronic and thermal Free Energies
-4280.501877
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.8404
23.1073
24.1976
28.8691
32.2964
50.5987
55.9321
56.6634
61.9482
67.2846
73.2119
74.7487
81.6849
86.3823
92.9436
111.2540
117.1147
122.8455
125.4454
135.8302
148.1091
151.1641
157.2299
165.5482
182.7471
187.0154
213.2524
218.2353
234.2854
237.8280
241.2544
246.0507
248.4315
254.7427
274.9344
283.2542
286.3734
295.9988
302.3315
316.5093
318.9633
327.9517
347.0358
372.8666
374.8644
376.7252
388.7567
452.1794
477.0930
532.0171
546.5755
573.8295
576.1982
590.9241
597.8308
609.5217
620.6154
623.6136
627.2577
632.7626
657.4164
699.1773
700.0341
707.5224
720.2603
728.0357
732.5059
765.2354
774.1512
796.7496
828.1126
876.3081
894.4087
909.5565
952.4619
952.9119
964.0785
968.1876
968.7681
984.4529
1004.8343
1008.8605
1035.6656
1055.4386
1055.6053
1058.8458
1060.3115
1076.3936
1078.1463
1081.5349
1084.9308
1086.4671
1098.7010
1103.6594
1144.0670
1154.6585
1167.3735
1209.3387
1222.4362
1258.8000
1287.0956
1328.4958
1334.2388
1352.6544
1383.4471
1399.2937
1404.3676
1405.9509
1409.8489
1412.3544
1414.7607
1452.0010
1459.7239
1461.1248
1462.8241
1469.3739
1482.3723
1486.4618
1486.5169
1492.2055
1496.5659
1506.4417
1509.2996
1509.3874
1509.8180
1510.3272
1526.2298
1534.4087
1544.1351
1565.5386
1568.1208
1599.4187
1621.4569
1652.4754
1661.4629
1904.7186
3046.9390
3060.7089
3065.4392
3065.8016
3067.1544
3067.3758
3081.9459
3129.6119
3130.6727
3131.9726
3139.4834
3139.9939
3140.2878
3144.6134
3148.7347
3176.1123
3176.3074
3177.9268
3178.0075
3195.8304
3210.0054
3221.7379
3228.2980
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.4358
-3.2172
-2.7165
4.4487
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-218.9285
-210.8644
-219.7160
8.1839
-3.3869
-12.8476
Report data
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