GENERAL INFO

Title: 000137773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -1192.32092114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 1.6920 1.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4984 -64.4950 -66.5910 0.0002 -0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1192.32092114 Eh
Zero-point correction 0.155015 Eh
Thermal correction to Energy 0.163296 Eh
Thermal correction to Enthalpy 0.164240 Eh
Thermal correction to Gibbs Free Energy 0.121654 Eh
Sum of electronic and zero-point Energies -1192.165906 Eh
Sum of electronic and thermal Energies -1192.157625 Eh
Sum of electronic and thermal Enthalpies -1192.156681 Eh
Sum of electronic and thermal Free Energies -1192.199267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 1.6920 1.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4983 -64.4950 -66.1120 0.0000 0.0004 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License