GENERAL INFO

Title: /Chloroform/mPW1PW91_6-31+G(d,p) TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216439
Program: Gaussian 16 ES64L-G16RevC.01
Author: Soysal, Esra Nur
Formula: C22H29N2O5
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: -1340.99099440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4077 4.6553 2.4249 11.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5464 -134.5892 -160.7582 4.6703 2.2744 7.5483

JOB |

Energies

Energy Value Units
SCF Done: -1340.99099440 Eh
Zero-point correction 0.497015 Eh
Thermal correction to Energy 0.523284 Eh
Thermal correction to Enthalpy 0.524228 Eh
Thermal correction to Gibbs Free Energy 0.442279 Eh
Sum of electronic and zero-point Energies -1340.493979 Eh
Sum of electronic and thermal Energies -1340.467711 Eh
Sum of electronic and thermal Enthalpies -1340.466766 Eh
Sum of electronic and thermal Free Energies -1340.548716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4077 4.6553 2.4249 11.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5464 -134.5892 -160.7582 4.6703 2.2744 7.5483

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