GENERAL INFO

Title: /Chloroform/mPW1PW91_6-31+G(d,p) intermediate_D
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216440
Program: Gaussian 16 ES64L-G16RevC.01
Author: Soysal, Esra Nur
Formula: C24H31N2O7
Calculation type: Geometry optimization Minimum
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: -1568.85093302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2809 -8.0172 3.0425 8.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0512 -141.9083 -177.9253 7.0888 4.5200 2.1307

JOB |

Energies

Energy Value Units
SCF Done: -1568.85093302 Eh
Zero-point correction 0.540204 Eh
Thermal correction to Energy 0.572271 Eh
Thermal correction to Enthalpy 0.573215 Eh
Thermal correction to Gibbs Free Energy 0.475245 Eh
Sum of electronic and zero-point Energies -1568.310729 Eh
Sum of electronic and thermal Energies -1568.278662 Eh
Sum of electronic and thermal Enthalpies -1568.277718 Eh
Sum of electronic and thermal Free Energies -1568.375688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2809 -8.0172 3.0425 8.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0512 -141.9083 -177.9253 7.0888 4.5200 2.1307

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