GENERAL INFO

Title: 000219483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128863
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: -1568.02949723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8999 -101.6762 -123.7387 8.9401 0.0003 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1568.02948329 Eh
Zero-point correction 0.200524 Eh
Thermal correction to Energy 0.216449 Eh
Thermal correction to Enthalpy 0.217393 Eh
Thermal correction to Gibbs Free Energy 0.154150 Eh
Sum of electronic and zero-point Energies -1567.828959 Eh
Sum of electronic and thermal Energies -1567.813034 Eh
Sum of electronic and thermal Enthalpies -1567.812090 Eh
Sum of electronic and thermal Free Energies -1567.875333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2585 -101.3198 -123.7382 8.2217 0.0003 0.0003

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