GENERAL INFO

Title: 000053154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 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: -995.973161009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4000 2.7220 -0.0001 3.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3878 -81.2640 -92.2345 -6.2141 0.0007 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -995.973139555 Eh
Zero-point correction 0.151502 Eh
Thermal correction to Energy 0.161595 Eh
Thermal correction to Enthalpy 0.162539 Eh
Thermal correction to Gibbs Free Energy 0.115367 Eh
Sum of electronic and zero-point Energies -995.821637 Eh
Sum of electronic and thermal Energies -995.811545 Eh
Sum of electronic and thermal Enthalpies -995.810600 Eh
Sum of electronic and thermal Free Energies -995.857772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7949 2.4793 0.0001 3.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2730 -78.3786 -92.2347 5.8634 0.0006 0.0006

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