GENERAL INFO

Title: 000176977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -952.807614464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4724 1.7079 0.0020 5.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3491 -93.3623 -72.7119 1.2288 0.0020 0.0124

JOB |

Energies

Energy Value Units
SCF Done: -952.807626489 Eh
Zero-point correction 0.118145 Eh
Thermal correction to Energy 0.128975 Eh
Thermal correction to Enthalpy 0.129919 Eh
Thermal correction to Gibbs Free Energy 0.080340 Eh
Sum of electronic and zero-point Energies -952.689482 Eh
Sum of electronic and thermal Energies -952.678652 Eh
Sum of electronic and thermal Enthalpies -952.677708 Eh
Sum of electronic and thermal Free Energies -952.727286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3002 -2.1842 0.0021 5.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3779 -94.6515 -72.7120 -1.8765 0.0025 0.0401

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