GENERAL INFO

Title: 000078599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52972
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: -838.727194662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7264 3.1302 0.0000 3.5748

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9227 -54.2619 -68.0083 12.1747 -0.0009 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -838.727189926 Eh
Zero-point correction 0.106501 Eh
Thermal correction to Energy 0.113885 Eh
Thermal correction to Enthalpy 0.114829 Eh
Thermal correction to Gibbs Free Energy 0.073974 Eh
Sum of electronic and zero-point Energies -838.620689 Eh
Sum of electronic and thermal Energies -838.613305 Eh
Sum of electronic and thermal Enthalpies -838.612361 Eh
Sum of electronic and thermal Free Energies -838.653216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5826 -3.2054 0.0000 3.5748

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6366 -53.7281 -68.0084 12.7994 0.0008 0.0002

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