GENERAL INFO

Title: 000080001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 1 N 1 O 2
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: -974.201439078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8283 -0.6043 0.0852 1.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6665 -65.5606 -79.7094 -8.5974 0.0734 -0.2828

JOB |

Energies

Energy Value Units
SCF Done: -974.201442210 Eh
Zero-point correction 0.147268 Eh
Thermal correction to Energy 0.158710 Eh
Thermal correction to Enthalpy 0.159654 Eh
Thermal correction to Gibbs Free Energy 0.109455 Eh
Sum of electronic and zero-point Energies -974.054174 Eh
Sum of electronic and thermal Energies -974.042732 Eh
Sum of electronic and thermal Enthalpies -974.041788 Eh
Sum of electronic and thermal Free Energies -974.091987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8397 0.5744 0.0114 1.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8552 -65.2289 -79.7225 -8.1962 0.0210 0.0265

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