GENERAL INFO

Title: 000176975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1 O 3
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: -995.195490165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5180 -2.6269 -0.7374 3.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1117 -72.0033 -78.2635 -1.3614 7.9246 4.1315

JOB |

Energies

Energy Value Units
SCF Done: -995.195525630 Eh
Zero-point correction 0.155201 Eh
Thermal correction to Energy 0.167743 Eh
Thermal correction to Enthalpy 0.168687 Eh
Thermal correction to Gibbs Free Energy 0.116105 Eh
Sum of electronic and zero-point Energies -995.040325 Eh
Sum of electronic and thermal Energies -995.027783 Eh
Sum of electronic and thermal Enthalpies -995.026839 Eh
Sum of electronic and thermal Free Energies -995.079420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1599 3.0052 0.2969 3.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2021 -71.4503 -79.8073 0.2320 -7.3764 3.8092

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