GENERAL INFO

Title: 000134445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 1 O 2
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: -1072.30189848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6965 -0.1231 -1.5763 1.7278

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4886 -95.0730 -88.9812 -8.4467 -9.5758 0.2425

JOB |

Energies

Energy Value Units
SCF Done: -1072.30190244 Eh
Zero-point correction 0.174901 Eh
Thermal correction to Energy 0.187109 Eh
Thermal correction to Enthalpy 0.188053 Eh
Thermal correction to Gibbs Free Energy 0.136024 Eh
Sum of electronic and zero-point Energies -1072.127001 Eh
Sum of electronic and thermal Energies -1072.114794 Eh
Sum of electronic and thermal Enthalpies -1072.113849 Eh
Sum of electronic and thermal Free Energies -1072.165879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6850 -0.1306 -1.5808 1.7278

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0736 -95.4084 -89.1126 -7.8916 -9.6773 0.2829

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