GENERAL INFO

Title: /Chloroform/mPW1PW91_6-31+G(d,p) intermediate_A2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216443
Program: Gaussian 16 ES64L-G16RevC.01
Author: Soysal, Esra Nur
Formula: C22H27N2O4
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: -1264.59841533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2271 4.0964 4.9881 8.3057

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2170 -110.8039 -157.7149 -10.5504 -10.0929 -4.4035

JOB |

Energies

Energy Value Units
SCF Done: -1264.59841533 Eh
Zero-point correction 0.472067 Eh
Thermal correction to Energy 0.496337 Eh
Thermal correction to Enthalpy 0.497281 Eh
Thermal correction to Gibbs Free Energy 0.420023 Eh
Sum of electronic and zero-point Energies -1264.126348 Eh
Sum of electronic and thermal Energies -1264.102078 Eh
Sum of electronic and thermal Enthalpies -1264.101134 Eh
Sum of electronic and thermal Free Energies -1264.178393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2271 4.0964 4.9881 8.3057

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2170 -110.8039 -157.7149 -10.5504 -10.0929 -4.4035

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