GENERAL INFO

Title: 000297734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13ClN2
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: -1071.83304560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3348 0.3443 -1.1615 6.4496

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8329 -93.9551 -103.3244 7.4063 5.5304 3.7776

JOB |

Energies

Energy Value Units
SCF Done: -1071.83313778 Eh
Zero-point correction 0.227766 Eh
Thermal correction to Energy 0.242805 Eh
Thermal correction to Enthalpy 0.243749 Eh
Thermal correction to Gibbs Free Energy 0.184640 Eh
Sum of electronic and zero-point Energies -1071.605371 Eh
Sum of electronic and thermal Energies -1071.590333 Eh
Sum of electronic and thermal Enthalpies -1071.589389 Eh
Sum of electronic and thermal Free Energies -1071.648498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3828 -0.2069 0.9005 6.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1798 -92.0552 -104.9658 -8.4119 2.0787 -0.6886

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