GENERAL INFO

Title: 000028496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1529.99987489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1950 0.4646 0.0006 2.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8989 -101.8751 -119.5078 11.7274 0.0026 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1529.99986458 Eh
Zero-point correction 0.196613 Eh
Thermal correction to Energy 0.211627 Eh
Thermal correction to Enthalpy 0.212572 Eh
Thermal correction to Gibbs Free Energy 0.151576 Eh
Sum of electronic and zero-point Energies -1529.803252 Eh
Sum of electronic and thermal Energies -1529.788237 Eh
Sum of electronic and thermal Enthalpies -1529.787293 Eh
Sum of electronic and thermal Free Energies -1529.848288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2248 0.2853 0.0006 2.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3167 -100.1421 -119.5082 10.8196 0.0019 0.0018

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