GENERAL INFO

Title: 000015859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -1075.73878978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 2.6300 0.0001 2.6300

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0207 -49.1524 -48.3981 0.0009 5.2592 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1075.73874723 Eh
Zero-point correction 0.089475 Eh
Thermal correction to Energy 0.096633 Eh
Thermal correction to Enthalpy 0.097578 Eh
Thermal correction to Gibbs Free Energy 0.056430 Eh
Sum of electronic and zero-point Energies -1075.649272 Eh
Sum of electronic and thermal Energies -1075.642114 Eh
Sum of electronic and thermal Enthalpies -1075.641170 Eh
Sum of electronic and thermal Free Energies -1075.682318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.6303 0.0000 2.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1701 -47.6354 -47.2495 0.0001 4.0544 -0.0001

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