GENERAL INFO

Title: 000075374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Cl 2 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: -1607.83116068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0011 -0.0005 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1187 -108.2873 -118.6924 -0.0019 -0.6505 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1607.83116059 Eh
Zero-point correction 0.178195 Eh
Thermal correction to Energy 0.193781 Eh
Thermal correction to Enthalpy 0.194725 Eh
Thermal correction to Gibbs Free Energy 0.132231 Eh
Sum of electronic and zero-point Energies -1607.652966 Eh
Sum of electronic and thermal Energies -1607.637380 Eh
Sum of electronic and thermal Enthalpies -1607.636436 Eh
Sum of electronic and thermal Free Energies -1607.698930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0011 -0.0005 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0744 -108.2878 -118.7368 -0.0015 1.8112 0.0002

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