GENERAL INFO

Title: 000142858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -916.005622239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6824 -0.4853 1.2999 4.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0233 -72.6804 -78.6526 6.6922 4.2533 1.3941

JOB |

Energies

Energy Value Units
SCF Done: -916.005628009 Eh
Zero-point correction 0.138933 Eh
Thermal correction to Energy 0.148496 Eh
Thermal correction to Enthalpy 0.149440 Eh
Thermal correction to Gibbs Free Energy 0.102861 Eh
Sum of electronic and zero-point Energies -915.866695 Eh
Sum of electronic and thermal Energies -915.857132 Eh
Sum of electronic and thermal Enthalpies -915.856188 Eh
Sum of electronic and thermal Free Energies -915.902767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6466 -0.8215 1.2587 4.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0038 -72.2006 -78.1449 7.1601 4.8015 1.8489

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