GENERAL INFO

Title: 000077430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -1531.23234764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -0.0049 -2.3138 2.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6164 -100.0014 -109.9408 0.0443 -0.0191 0.0146

JOB |

Energies

Energy Value Units
SCF Done: -1531.23218598 Eh
Zero-point correction 0.219935 Eh
Thermal correction to Energy 0.235124 Eh
Thermal correction to Enthalpy 0.236068 Eh
Thermal correction to Gibbs Free Energy 0.176452 Eh
Sum of electronic and zero-point Energies -1531.012251 Eh
Sum of electronic and thermal Energies -1530.997062 Eh
Sum of electronic and thermal Enthalpies -1530.996118 Eh
Sum of electronic and thermal Free Energies -1531.055734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0094 2.3137 2.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7896 -100.8373 -110.0008 4.8126 0.0106 -0.0036

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