GENERAL INFO

Title: 000286420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22ClNO3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1590.50205674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5025 -3.4906 0.2250 4.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4117 -157.3358 -169.7433 10.3596 -5.3477 -0.0173

JOB |

Energies

Energy Value Units
SCF Done: -1590.50202812 Eh
Zero-point correction 0.388813 Eh
Thermal correction to Energy 0.414189 Eh
Thermal correction to Enthalpy 0.415133 Eh
Thermal correction to Gibbs Free Energy 0.326790 Eh
Sum of electronic and zero-point Energies -1590.113215 Eh
Sum of electronic and thermal Energies -1590.087839 Eh
Sum of electronic and thermal Enthalpies -1590.086895 Eh
Sum of electronic and thermal Free Energies -1590.175238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5750 -3.4403 -0.1794 4.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2475 -158.3731 -169.9405 -9.0903 -4.8522 -0.4921

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