GENERAL INFO

Title: 000046322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31319
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: -997.162172525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2107 0.6423 -0.0003 1.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2178 -96.4549 -84.6641 -2.9528 0.0011 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -997.162182700 Eh
Zero-point correction 0.171918 Eh
Thermal correction to Energy 0.182740 Eh
Thermal correction to Enthalpy 0.183684 Eh
Thermal correction to Gibbs Free Energy 0.134785 Eh
Sum of electronic and zero-point Energies -996.990264 Eh
Sum of electronic and thermal Energies -996.979443 Eh
Sum of electronic and thermal Enthalpies -996.978498 Eh
Sum of electronic and thermal Free Energies -997.027398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2473 -0.5676 0.0003 1.3704

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7917 -96.4628 -84.6641 1.7269 -0.0008 0.0039

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