GENERAL INFO

Title: 000259157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7ClN2
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: -954.075417553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1989 1.6790 0.2291 1.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8251 -79.3418 -85.5645 8.7727 0.5126 0.4342

JOB |

Energies

Energy Value Units
SCF Done: -954.075497554 Eh
Zero-point correction 0.144711 Eh
Thermal correction to Energy 0.154830 Eh
Thermal correction to Enthalpy 0.155774 Eh
Thermal correction to Gibbs Free Energy 0.107783 Eh
Sum of electronic and zero-point Energies -953.930787 Eh
Sum of electronic and thermal Energies -953.920667 Eh
Sum of electronic and thermal Enthalpies -953.919723 Eh
Sum of electronic and thermal Free Energies -953.967714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4159 1.6548 0.0016 1.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9260 -76.3587 -85.5946 9.3736 -0.0014 0.0070

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