GENERAL INFO

Title: 000053155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33522
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: -1455.35288174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2296 0.7545 0.0003 1.4426

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8706 -96.4689 -103.6990 12.1754 -0.0006 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1455.35289288 Eh
Zero-point correction 0.141862 Eh
Thermal correction to Energy 0.153289 Eh
Thermal correction to Enthalpy 0.154234 Eh
Thermal correction to Gibbs Free Energy 0.103605 Eh
Sum of electronic and zero-point Energies -1455.211031 Eh
Sum of electronic and thermal Energies -1455.199603 Eh
Sum of electronic and thermal Enthalpies -1455.198659 Eh
Sum of electronic and thermal Free Energies -1455.249288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3976 0.3568 0.0003 1.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3652 -88.7954 -103.6996 12.8276 -0.0007 -0.0001

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