GENERAL INFO

Title: 000121191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 2 Cl 2 N 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: -1334.90325935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0005 -0.0004 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5298 -76.2120 -81.5377 -3.5161 0.0003 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1334.90326488 Eh
Zero-point correction 0.076009 Eh
Thermal correction to Energy 0.086589 Eh
Thermal correction to Enthalpy 0.087534 Eh
Thermal correction to Gibbs Free Energy 0.038537 Eh
Sum of electronic and zero-point Energies -1334.827256 Eh
Sum of electronic and thermal Energies -1334.816675 Eh
Sum of electronic and thermal Enthalpies -1334.815731 Eh
Sum of electronic and thermal Free Energies -1334.864728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0004 0.0004 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5533 -83.1893 -81.5377 14.9672 -0.0002 0.0004

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