GENERAL INFO

Title: 000012108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 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: -918.883084134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5404 -0.0534 -2.4336 3.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8008 -62.0230 -76.7227 -0.2011 -9.6134 -0.1175

JOB |

Energies

Energy Value Units
SCF Done: -918.883088381 Eh
Zero-point correction 0.129694 Eh
Thermal correction to Energy 0.139091 Eh
Thermal correction to Enthalpy 0.140036 Eh
Thermal correction to Gibbs Free Energy 0.092411 Eh
Sum of electronic and zero-point Energies -918.753394 Eh
Sum of electronic and thermal Energies -918.743997 Eh
Sum of electronic and thermal Enthalpies -918.743053 Eh
Sum of electronic and thermal Free Energies -918.790677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5613 -0.0529 -2.4116 3.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9417 -62.0227 -76.3284 -0.1665 -8.1262 -0.1109

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