GENERAL INFO
Title:
TS_DA
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/215612
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Laconsay, Croix
Formula:
C26H21NO4
Calculation type:
Geometry optimization TS
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:
-1358.12022632
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.7762
8.6521
1.1327
9.1569
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-177.7715
-136.4462
-179.6204
8.5190
-13.9556
-6.6764
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1358.12022632
Eh
Zero-point correction
0.410977
Eh
Thermal correction to Energy
0.435583
Eh
Thermal correction to Enthalpy
0.436527
Eh
Thermal correction to Gibbs Free Energy
0.355746
Eh
Sum of electronic and zero-point Energies
-1357.709249
Eh
Sum of electronic and thermal Energies
-1357.684643
Eh
Sum of electronic and thermal Enthalpies
-1357.683699
Eh
Sum of electronic and thermal Free Energies
-1357.764480
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-298.8251
19.0934
35.1092
40.8128
54.4163
72.6903
78.7494
87.4365
91.9236
102.5888
110.5042
119.7409
139.3552
146.1071
149.0678
183.1029
199.0801
206.0944
247.0986
255.1950
276.2355
286.0568
313.2004
324.4569
380.9442
387.5159
417.8958
428.2953
428.9604
452.9334
474.3393
490.7516
523.4084
529.6180
546.1240
588.4477
594.3077
615.5966
626.7396
629.8377
632.6896
653.4853
694.9036
713.1458
717.6762
720.7530
722.5071
728.0647
739.4115
764.6914
768.8031
775.4050
783.3474
788.4823
809.7909
822.9340
856.6503
865.5301
868.9186
872.5406
884.0544
891.7710
907.8194
941.2546
950.2693
961.1096
984.1694
994.7352
1003.0635
1004.1675
1006.9366
1011.4697
1012.6708
1013.3798
1023.4338
1027.0818
1029.8863
1031.7404
1041.6700
1051.9724
1054.3765
1060.1967
1060.5938
1103.1345
1107.2272
1110.7874
1138.9104
1148.7147
1156.6146
1165.8900
1167.3793
1180.7147
1194.9077
1198.9486
1214.2433
1219.2897
1227.6603
1242.1922
1244.7911
1250.4211
1320.9232
1325.7947
1336.3822
1341.5701
1354.2376
1364.5202
1366.0078
1380.4099
1390.8669
1422.4346
1445.5125
1453.8216
1465.8792
1480.7346
1481.5926
1487.4439
1496.4080
1516.5777
1530.1948
1532.3056
1544.5622
1577.2495
1624.8078
1636.1151
1651.3982
1656.8034
1662.4882
1756.0090
1801.8410
3090.4074
3091.5563
3157.4569
3165.6288
3172.8791
3173.1978
3173.3547
3181.8213
3181.9129
3182.1792
3194.0867
3194.8676
3197.3377
3217.9618
3221.2366
3223.7659
3235.4104
3236.3994
3237.4461
3245.4881
3245.7424
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.7762
8.6520
1.1327
9.1569
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-177.7716
-136.4463
-179.6205
8.5190
-13.9556
-6.6764
Report data
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