GENERAL INFO

Title: 000186725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: -1031.38597355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1686 1.3961 0.0002 2.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2711 -84.1158 -98.4220 3.5541 -0.0017 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1031.38597360 Eh
Zero-point correction 0.179533 Eh
Thermal correction to Energy 0.191281 Eh
Thermal correction to Enthalpy 0.192225 Eh
Thermal correction to Gibbs Free Energy 0.141561 Eh
Sum of electronic and zero-point Energies -1031.206441 Eh
Sum of electronic and thermal Energies -1031.194693 Eh
Sum of electronic and thermal Enthalpies -1031.193749 Eh
Sum of electronic and thermal Free Energies -1031.244412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1684 -1.3964 0.0002 2.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2401 -84.0569 -98.4220 4.1420 0.0010 0.0007

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