GENERAL INFO

Title: /Chloroform/mPW1PW91_6-31+G(d,p) TS5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216438
Program: Gaussian 16 ES64L-G16RevC.01
Author: Soysal, Esra Nur
Formula: C24H31N2O7
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: -1568.72589890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4500 -7.5962 3.7812 8.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6250 -137.9618 -182.1836 2.9629 7.6618 -1.4860

JOB |

Energies

Energy Value Units
SCF Done: -1568.72589890 Eh
Zero-point correction 0.536277 Eh
Thermal correction to Energy 0.567901 Eh
Thermal correction to Enthalpy 0.568845 Eh
Thermal correction to Gibbs Free Energy 0.473096 Eh
Sum of electronic and zero-point Energies -1568.189622 Eh
Sum of electronic and thermal Energies -1568.157998 Eh
Sum of electronic and thermal Enthalpies -1568.157054 Eh
Sum of electronic and thermal Free Energies -1568.252803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4500 -7.5962 3.7812 8.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6250 -137.9618 -182.1836 2.9629 7.6618 -1.4860

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