GENERAL INFO

Title: 000021510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14271
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: -1455.35517282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.7477 0.0000 1.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9750 -95.7224 -103.6695 -0.0002 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1455.35517282 Eh
Zero-point correction 0.141612 Eh
Thermal correction to Energy 0.153036 Eh
Thermal correction to Enthalpy 0.153981 Eh
Thermal correction to Gibbs Free Energy 0.103242 Eh
Sum of electronic and zero-point Energies -1455.213561 Eh
Sum of electronic and thermal Energies -1455.202136 Eh
Sum of electronic and thermal Enthalpies -1455.201192 Eh
Sum of electronic and thermal Free Energies -1455.251930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.7477 0.0000 1.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9749 -94.5966 -103.6695 -0.0003 0.0000 0.0001

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