GENERAL INFO

Title: 000128946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 Cl 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: -1533.67021601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.1721 0.0003 3.1721

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0267 -106.5167 -122.6557 0.0000 0.0000 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1533.67021601 Eh
Zero-point correction 0.184796 Eh
Thermal correction to Energy 0.197712 Eh
Thermal correction to Enthalpy 0.198657 Eh
Thermal correction to Gibbs Free Energy 0.145079 Eh
Sum of electronic and zero-point Energies -1533.485420 Eh
Sum of electronic and thermal Energies -1533.472504 Eh
Sum of electronic and thermal Enthalpies -1533.471559 Eh
Sum of electronic and thermal Free Energies -1533.525137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.1721 0.0003 3.1721

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0267 -104.3278 -122.6557 0.0001 0.0000 0.0016

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