GENERAL INFO

Title: 000090025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57624
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: -932.046737002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5540 -1.9496 -0.0005 2.0268

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1452 -66.8536 -79.4821 -0.2937 0.0018 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -932.046736985 Eh
Zero-point correction 0.128132 Eh
Thermal correction to Energy 0.137601 Eh
Thermal correction to Enthalpy 0.138545 Eh
Thermal correction to Gibbs Free Energy 0.091550 Eh
Sum of electronic and zero-point Energies -931.918605 Eh
Sum of electronic and thermal Energies -931.909136 Eh
Sum of electronic and thermal Enthalpies -931.908192 Eh
Sum of electronic and thermal Free Energies -931.955187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5501 1.9507 0.0005 2.0268

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6527 -66.9123 -79.4821 -0.6553 -0.0020 -0.0013

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