GENERAL INFO

Title: 000243236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8ClNO
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: -898.943561194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1459 0.5224 1.9959 2.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0847 -70.1820 -66.5754 0.3028 2.2007 1.8020

JOB |

Energies

Energy Value Units
SCF Done: -898.943585583 Eh
Zero-point correction 0.143019 Eh
Thermal correction to Energy 0.152020 Eh
Thermal correction to Enthalpy 0.152964 Eh
Thermal correction to Gibbs Free Energy 0.108750 Eh
Sum of electronic and zero-point Energies -898.800566 Eh
Sum of electronic and thermal Energies -898.791566 Eh
Sum of electronic and thermal Enthalpies -898.790622 Eh
Sum of electronic and thermal Free Energies -898.834836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1634 0.0068 2.0451 2.9770

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8514 -71.1818 -66.4450 4.4963 -2.4051 -1.6035

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