GENERAL INFO

Title: 000012163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -783.412966344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6924 0.0000 0.0004 2.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2616 -48.9235 -60.7815 0.0001 -0.0015 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -783.412966344 Eh
Zero-point correction 0.087520 Eh
Thermal correction to Energy 0.094989 Eh
Thermal correction to Enthalpy 0.095933 Eh
Thermal correction to Gibbs Free Energy 0.054788 Eh
Sum of electronic and zero-point Energies -783.325446 Eh
Sum of electronic and thermal Energies -783.317977 Eh
Sum of electronic and thermal Enthalpies -783.317033 Eh
Sum of electronic and thermal Free Energies -783.358178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6924 0.0000 0.0004 2.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1604 -48.9235 -60.7815 0.0001 0.0016 0.0001

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