GENERAL INFO

Title: 000008675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 1 N 1
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: -977.314774753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5039 -0.0002 0.0000 5.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5813 -76.7103 -94.8455 0.0002 -0.0004 -0.4629

JOB |

Energies

Energy Value Units
SCF Done: -977.314774309 Eh
Zero-point correction 0.184951 Eh
Thermal correction to Energy 0.196930 Eh
Thermal correction to Enthalpy 0.197874 Eh
Thermal correction to Gibbs Free Energy 0.146265 Eh
Sum of electronic and zero-point Energies -977.129824 Eh
Sum of electronic and thermal Energies -977.117845 Eh
Sum of electronic and thermal Enthalpies -977.116900 Eh
Sum of electronic and thermal Free Energies -977.168509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5038 0.0000 -0.0002 5.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0271 -76.7074 -94.8484 0.0003 0.0011 0.4019

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