GENERAL INFO
Title:
Concerted_ax_proton_transfer_with_tbd
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193254
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Artus Suarez, Lluis
Formula:
C12H24N4O2
Calculation type:
Geometry optimization TS
Method(s):
RM06
Temperature
373.150 K
Pressure
30.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025
JOB
|
Energies
Energy
Value
Units
SCF Done:
-840.650658407
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.9148
7.0154
1.6557
8.7242
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.8444
-122.4204
-107.2844
0.3158
-3.1429
-4.1777
JOB
|
Energies
Energy
Value
Units
SCF Done:
-840.650658407
Eh
Zero-point correction
0.368243
Eh
Thermal correction to Energy
0.394163
Eh
Thermal correction to Enthalpy
0.395344
Eh
Thermal correction to Gibbs Free Energy
0.310744
Eh
Sum of electronic and zero-point Energies
-840.282416
Eh
Sum of electronic and thermal Energies
-840.256496
Eh
Sum of electronic and thermal Enthalpies
-840.255314
Eh
Sum of electronic and thermal Free Energies
-840.339914
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-935.4613
36.5738
53.2690
76.2882
82.7355
96.7809
118.0146
137.2481
169.0772
181.1873
195.8663
215.5981
246.4177
270.1459
274.2051
327.0819
342.7471
358.3983
383.7285
406.7936
461.4456
471.1225
489.8079
501.3460
527.7251
551.5613
598.3684
631.5094
692.4538
737.8553
740.5690
807.5443
844.5935
855.2301
878.1045
883.8355
897.5182
900.5768
912.1720
931.1709
941.3819
955.3492
1015.6251
1030.2680
1037.7957
1040.4680
1057.3285
1066.5685
1075.6630
1101.3614
1113.7873
1126.2750
1145.0860
1160.4930
1165.3066
1184.4210
1192.7269
1205.6772
1207.7020
1226.0878
1234.2772
1245.6858
1257.8713
1272.9903
1281.4736
1284.5383
1306.4048
1314.2096
1319.1595
1331.1830
1332.2675
1337.0733
1340.6362
1364.4340
1366.1380
1372.4818
1375.3584
1379.5222
1405.0932
1406.0623
1420.0478
1432.1491
1437.3063
1447.0472
1449.7791
1452.0580
1455.3384
1457.4402
1463.5361
1467.7748
1479.0638
1490.7035
1515.5629
1534.1923
1577.9890
1671.5878
1693.6761
2755.8225
2791.7772
2868.9828
2968.1323
2979.8408
2983.1292
2984.8834
2988.1062
2994.6343
3006.7509
3011.3161
3035.6958
3044.5245
3067.8048
3071.3011
3074.5618
3079.7403
3082.5309
3103.1574
3105.7863
3108.0171
3111.5891
3113.7114
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.9148
7.0154
1.6557
8.7242
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.8444
-122.4204
-107.2844
0.3158
-3.1429
-4.1777
Report data
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