GENERAL INFO

Title: 000066538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -1491.98066369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0012 2.5580 2.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5153 -109.1882 -107.9482 3.0497 -0.0026 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1491.98062606 Eh
Zero-point correction 0.191011 Eh
Thermal correction to Energy 0.205255 Eh
Thermal correction to Enthalpy 0.206199 Eh
Thermal correction to Gibbs Free Energy 0.149910 Eh
Sum of electronic and zero-point Energies -1491.789615 Eh
Sum of electronic and thermal Energies -1491.775371 Eh
Sum of electronic and thermal Enthalpies -1491.774427 Eh
Sum of electronic and thermal Free Energies -1491.830716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 -2.5582 2.5582

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7234 -108.9796 -106.6739 -4.5910 -0.0010 0.0000

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