GENERAL INFO

Title: 000236926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClNO
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: -975.163889182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0432 -2.2119 -0.0033 4.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7916 -74.1583 -85.3010 -2.1906 0.0135 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -975.163836656 Eh
Zero-point correction 0.155816 Eh
Thermal correction to Energy 0.166434 Eh
Thermal correction to Enthalpy 0.167378 Eh
Thermal correction to Gibbs Free Energy 0.119363 Eh
Sum of electronic and zero-point Energies -975.008020 Eh
Sum of electronic and thermal Energies -974.997402 Eh
Sum of electronic and thermal Enthalpies -974.996458 Eh
Sum of electronic and thermal Free Energies -975.044473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7028 4.5547 -0.0034 4.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9488 -79.5893 -85.2993 8.3569 -0.0102 0.0085

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