GENERAL INFO

Title: 000018070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Cl 3 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: -1795.52066226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3572 1.2046 0.0000 2.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9435 -95.1484 -95.2147 -4.4110 -0.0006 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1795.52066547 Eh
Zero-point correction 0.091226 Eh
Thermal correction to Energy 0.101896 Eh
Thermal correction to Enthalpy 0.102841 Eh
Thermal correction to Gibbs Free Energy 0.053261 Eh
Sum of electronic and zero-point Energies -1795.429439 Eh
Sum of electronic and thermal Energies -1795.418769 Eh
Sum of electronic and thermal Enthalpies -1795.417825 Eh
Sum of electronic and thermal Free Energies -1795.467405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3177 1.2790 0.0000 2.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1580 -94.5243 -95.2150 4.8880 -0.0005 -0.0002

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