GENERAL INFO

Title: 000079688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 1 O 1
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: -997.157544793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5722 -0.1380 -0.0001 0.5886

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0114 -89.5422 -85.1879 8.8112 -0.0012 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -997.157545709 Eh
Zero-point correction 0.171533 Eh
Thermal correction to Energy 0.182492 Eh
Thermal correction to Enthalpy 0.183437 Eh
Thermal correction to Gibbs Free Energy 0.134131 Eh
Sum of electronic and zero-point Energies -996.986013 Eh
Sum of electronic and thermal Energies -996.975053 Eh
Sum of electronic and thermal Enthalpies -996.974109 Eh
Sum of electronic and thermal Free Energies -997.023415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5706 -0.1451 -0.0001 0.5887

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8896 -89.6895 -85.1880 8.4888 -0.0011 0.0008

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