GENERAL INFO

Title: 000138447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -1113.78963497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6686 0.8881 0.0000 2.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6485 -58.3403 -50.7435 -0.2197 0.0004 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1113.78964349 Eh
Zero-point correction 0.095552 Eh
Thermal correction to Energy 0.102455 Eh
Thermal correction to Enthalpy 0.103399 Eh
Thermal correction to Gibbs Free Energy 0.063655 Eh
Sum of electronic and zero-point Energies -1113.694092 Eh
Sum of electronic and thermal Energies -1113.687189 Eh
Sum of electronic and thermal Enthalpies -1113.686245 Eh
Sum of electronic and thermal Free Energies -1113.725988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5662 -1.1513 0.0000 2.8126

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4037 -58.1339 -50.7434 0.6198 0.0000 0.0001

Report data Creative Commons License
This HTML file Creative Commons License