GENERAL INFO

Title: 000170059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102584
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: -838.712828353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5102 -2.2872 0.0000 2.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2233 -48.9868 -68.1273 4.8757 0.0012 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -838.712816633 Eh
Zero-point correction 0.104206 Eh
Thermal correction to Energy 0.113091 Eh
Thermal correction to Enthalpy 0.114036 Eh
Thermal correction to Gibbs Free Energy 0.069997 Eh
Sum of electronic and zero-point Energies -838.608611 Eh
Sum of electronic and thermal Energies -838.599725 Eh
Sum of electronic and thermal Enthalpies -838.598781 Eh
Sum of electronic and thermal Free Energies -838.642820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4275 2.3396 0.0000 2.7407

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1751 -49.7423 -68.1273 7.2940 -0.0011 0.0010

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