GENERAL INFO

Title: /Chloroform/mPW1PW91_6-31+G(d,p) TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216436
Program: Gaussian 16 ES64L-G16RevC.01
Author: Soysal, Esra Nur
Formula: C22H27N2O4
Calculation type: Geometry optimization TS
Method(s): RmPW1PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -1264.56318696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9654 2.1060 1.6703 7.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7703 -127.4637 -149.6161 -13.7174 -2.1518 12.4407

JOB |

Energies

Energy Value Units
SCF Done: -1264.56318696 Eh
Zero-point correction 0.466393 Eh
Thermal correction to Energy 0.491787 Eh
Thermal correction to Enthalpy 0.492731 Eh
Thermal correction to Gibbs Free Energy 0.411702 Eh
Sum of electronic and zero-point Energies -1264.096794 Eh
Sum of electronic and thermal Energies -1264.071400 Eh
Sum of electronic and thermal Enthalpies -1264.070456 Eh
Sum of electronic and thermal Free Energies -1264.151485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9654 2.1060 1.6703 7.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7703 -127.4637 -149.6161 -13.7174 -2.1518 12.4407

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