GENERAL INFO

Title: 000085199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -932.075028607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3294 4.5575 -0.0405 7.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1833 -72.5659 -79.5500 -9.5213 -0.5013 0.1120

JOB |

Energies

Energy Value Units
SCF Done: -932.074980415 Eh
Zero-point correction 0.127735 Eh
Thermal correction to Energy 0.137224 Eh
Thermal correction to Enthalpy 0.138168 Eh
Thermal correction to Gibbs Free Energy 0.092624 Eh
Sum of electronic and zero-point Energies -931.947245 Eh
Sum of electronic and thermal Energies -931.937757 Eh
Sum of electronic and thermal Enthalpies -931.936812 Eh
Sum of electronic and thermal Free Energies -931.982356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7179 4.0596 0.0040 7.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9950 -69.8389 -79.5592 8.5084 -0.0199 -0.0034

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