GENERAL INFO

Title: 000081056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -838.709807750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6900 -3.2885 -0.0008 5.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1114 -52.6016 -68.1496 -0.6475 -0.0065 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -838.709846444 Eh
Zero-point correction 0.104243 Eh
Thermal correction to Energy 0.113106 Eh
Thermal correction to Enthalpy 0.114050 Eh
Thermal correction to Gibbs Free Energy 0.070150 Eh
Sum of electronic and zero-point Energies -838.605603 Eh
Sum of electronic and thermal Energies -838.596740 Eh
Sum of electronic and thermal Enthalpies -838.595796 Eh
Sum of electronic and thermal Free Energies -838.639697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7161 -3.2514 -0.0008 5.7283

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5076 -67.8006 -68.1506 5.4670 0.0014 -0.0066

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