GENERAL INFO

Title: 000088761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 1 N 3
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: -854.669075725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9581 -3.2722 -0.0004 4.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6664 -62.4422 -66.3550 6.2041 0.0014 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -854.669070574 Eh
Zero-point correction 0.092320 Eh
Thermal correction to Energy 0.099810 Eh
Thermal correction to Enthalpy 0.100754 Eh
Thermal correction to Gibbs Free Energy 0.059512 Eh
Sum of electronic and zero-point Energies -854.576751 Eh
Sum of electronic and thermal Energies -854.569261 Eh
Sum of electronic and thermal Enthalpies -854.568317 Eh
Sum of electronic and thermal Free Energies -854.609558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1408 -3.8567 -0.0004 4.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4257 -66.0432 -66.3550 3.7516 0.0015 0.0000

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