GENERAL INFO

Title: 000007074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3111
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: -997.154793964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4981 3.1199 -0.0018 3.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3708 -84.5503 -85.2502 14.5742 -0.0083 0.0078

JOB |

Energies

Energy Value Units
SCF Done: -997.154785644 Eh
Zero-point correction 0.171602 Eh
Thermal correction to Energy 0.182553 Eh
Thermal correction to Enthalpy 0.183497 Eh
Thermal correction to Gibbs Free Energy 0.134116 Eh
Sum of electronic and zero-point Energies -996.983183 Eh
Sum of electronic and thermal Energies -996.972232 Eh
Sum of electronic and thermal Enthalpies -996.971288 Eh
Sum of electronic and thermal Free Energies -997.020669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7297 2.9977 0.0018 3.4609

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3087 -81.4116 -85.2510 -13.1302 -0.0081 -0.0068

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