GENERAL INFO

Title: 000051120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32493
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: -1455.34598723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.4708 0.0001 2.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8086 -100.7423 -103.7585 -0.0002 -0.0019 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1455.34598723 Eh
Zero-point correction 0.141729 Eh
Thermal correction to Energy 0.153133 Eh
Thermal correction to Enthalpy 0.154077 Eh
Thermal correction to Gibbs Free Energy 0.103208 Eh
Sum of electronic and zero-point Energies -1455.204258 Eh
Sum of electronic and thermal Energies -1455.192854 Eh
Sum of electronic and thermal Enthalpies -1455.191910 Eh
Sum of electronic and thermal Free Energies -1455.242779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.4708 0.0001 2.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8086 -98.4024 -103.7585 0.0000 0.0019 0.0001

Report data Creative Commons License
This HTML file Creative Commons License