GENERAL INFO

Title: 000007245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -766.434241166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0711 -0.7029 0.0000 1.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5723 -52.4399 -56.9207 0.6588 -0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -766.434233480 Eh
Zero-point correction 0.092834 Eh
Thermal correction to Energy 0.099594 Eh
Thermal correction to Enthalpy 0.100539 Eh
Thermal correction to Gibbs Free Energy 0.061548 Eh
Sum of electronic and zero-point Energies -766.341400 Eh
Sum of electronic and thermal Energies -766.334639 Eh
Sum of electronic and thermal Enthalpies -766.333695 Eh
Sum of electronic and thermal Free Energies -766.372685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8713 -0.9393 0.0000 1.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5250 -51.9096 -56.9206 2.2706 -0.0005 0.0000

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