GENERAL INFO

Title: 000080977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 1 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: -1107.51182324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5372 2.0896 0.2049 2.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9467 -101.9852 -109.8796 -3.7964 -0.2107 0.7035

JOB |

Energies

Energy Value Units
SCF Done: -1107.51182676 Eh
Zero-point correction 0.190725 Eh
Thermal correction to Energy 0.203568 Eh
Thermal correction to Enthalpy 0.204512 Eh
Thermal correction to Gibbs Free Energy 0.150243 Eh
Sum of electronic and zero-point Energies -1107.321102 Eh
Sum of electronic and thermal Energies -1107.308259 Eh
Sum of electronic and thermal Enthalpies -1107.307314 Eh
Sum of electronic and thermal Free Energies -1107.361584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3641 -2.2160 0.0023 2.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1450 -100.0898 -109.9416 -5.6420 0.0037 -0.0151

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