GENERAL INFO

Title: 000222454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClO2
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: -1072.31844708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0918 -3.0327 0.0361 3.6843

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8058 -89.7332 -96.7100 -11.6278 -0.8583 1.4669

JOB |

Energies

Energy Value Units
SCF Done: -1072.31835064 Eh
Zero-point correction 0.176280 Eh
Thermal correction to Energy 0.189067 Eh
Thermal correction to Enthalpy 0.190011 Eh
Thermal correction to Gibbs Free Energy 0.134186 Eh
Sum of electronic and zero-point Energies -1072.142071 Eh
Sum of electronic and thermal Energies -1072.129283 Eh
Sum of electronic and thermal Enthalpies -1072.128339 Eh
Sum of electronic and thermal Free Energies -1072.184164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4451 2.7562 0.0051 3.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5607 -85.9700 -96.8349 -9.2708 0.0152 0.0200

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