GENERAL INFO

Title: 000297319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7ClO2
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: -880.813610674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4297 -1.8753 0.0001 6.6976

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9746 -63.1540 -65.3111 2.5347 -0.0032 -0.0099

JOB |

Energies

Energy Value Units
SCF Done: -880.813614894 Eh
Zero-point correction 0.123068 Eh
Thermal correction to Energy 0.133147 Eh
Thermal correction to Enthalpy 0.134091 Eh
Thermal correction to Gibbs Free Energy 0.085642 Eh
Sum of electronic and zero-point Energies -880.690547 Eh
Sum of electronic and thermal Energies -880.680468 Eh
Sum of electronic and thermal Enthalpies -880.679524 Eh
Sum of electronic and thermal Free Energies -880.727973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3056 -2.2575 0.0017 6.6976

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9877 -64.1474 -65.3115 2.8420 -0.0066 -0.0014

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