GENERAL INFO

Title: 000219992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl2N2
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: -1568.02539979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3693 -113.8060 -123.7932 13.8520 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1568.02544503 Eh
Zero-point correction 0.200808 Eh
Thermal correction to Energy 0.216684 Eh
Thermal correction to Enthalpy 0.217628 Eh
Thermal correction to Gibbs Free Energy 0.154718 Eh
Sum of electronic and zero-point Energies -1567.824637 Eh
Sum of electronic and thermal Energies -1567.808761 Eh
Sum of electronic and thermal Enthalpies -1567.807817 Eh
Sum of electronic and thermal Free Energies -1567.870727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5971 -110.5730 -123.7925 16.8179 0.0001 0.0000

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