GENERAL INFO

Title: 000075900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47722
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: -997.143939255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3829 2.7273 1.0848 2.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8010 -89.9101 -86.2342 2.4591 2.8719 1.9948

JOB |

Energies

Energy Value Units
SCF Done: -997.143964623 Eh
Zero-point correction 0.171918 Eh
Thermal correction to Energy 0.183454 Eh
Thermal correction to Enthalpy 0.184398 Eh
Thermal correction to Gibbs Free Energy 0.132407 Eh
Sum of electronic and zero-point Energies -996.972047 Eh
Sum of electronic and thermal Energies -996.960511 Eh
Sum of electronic and thermal Enthalpies -996.959567 Eh
Sum of electronic and thermal Free Energies -997.011557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7286 2.8666 0.1173 2.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4707 -86.0842 -87.9036 4.2398 1.5278 2.8490

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