GENERAL INFO

Title: 000042846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 2 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: -1455.35519517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.2048 0.0000 2.2048

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3118 -88.4676 -103.6897 -0.0001 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1455.35519517 Eh
Zero-point correction 0.141614 Eh
Thermal correction to Energy 0.153049 Eh
Thermal correction to Enthalpy 0.153993 Eh
Thermal correction to Gibbs Free Energy 0.103252 Eh
Sum of electronic and zero-point Energies -1455.213582 Eh
Sum of electronic and thermal Energies -1455.202146 Eh
Sum of electronic and thermal Enthalpies -1455.201202 Eh
Sum of electronic and thermal Free Energies -1455.251944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.2048 0.0000 2.2048

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3118 -88.0181 -103.6897 0.0000 -0.0001 0.0000

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