GENERAL INFO

Title: 000157985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1307.67862111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8181 -0.2766 -0.0686 1.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5901 -90.4688 -88.3056 2.3345 0.1810 0.0191

JOB |

Energies

Energy Value Units
SCF Done: -1307.67866088 Eh
Zero-point correction 0.189663 Eh
Thermal correction to Energy 0.202060 Eh
Thermal correction to Enthalpy 0.203004 Eh
Thermal correction to Gibbs Free Energy 0.150884 Eh
Sum of electronic and zero-point Energies -1307.488997 Eh
Sum of electronic and thermal Energies -1307.476601 Eh
Sum of electronic and thermal Enthalpies -1307.475657 Eh
Sum of electronic and thermal Free Energies -1307.527777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7613 -0.5308 0.0690 1.8408

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0233 -89.4800 -88.3052 -4.5755 0.1989 -0.0525

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