GENERAL INFO

Title: 000055083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1230.32263759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8860 -65.8653 -77.7172 1.4275 -0.0010 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1230.32263305 Eh
Zero-point correction 0.154173 Eh
Thermal correction to Energy 0.166112 Eh
Thermal correction to Enthalpy 0.167056 Eh
Thermal correction to Gibbs Free Energy 0.114994 Eh
Sum of electronic and zero-point Energies -1230.168460 Eh
Sum of electronic and thermal Energies -1230.156521 Eh
Sum of electronic and thermal Enthalpies -1230.155577 Eh
Sum of electronic and thermal Free Energies -1230.207639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9167 -65.8344 -77.7173 -1.0969 -0.0010 0.0004

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