GENERAL INFO

Title: 000245303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6ClNO
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: -859.779240535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4648 3.1566 0.0067 4.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9582 -51.7374 -68.3220 -1.8599 -0.0138 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -859.779198931 Eh
Zero-point correction 0.114622 Eh
Thermal correction to Energy 0.123726 Eh
Thermal correction to Enthalpy 0.124670 Eh
Thermal correction to Gibbs Free Energy 0.080211 Eh
Sum of electronic and zero-point Energies -859.664577 Eh
Sum of electronic and thermal Energies -859.655473 Eh
Sum of electronic and thermal Enthalpies -859.654529 Eh
Sum of electronic and thermal Free Energies -859.698988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2263 3.3996 0.0061 4.6869

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6361 -51.2979 -68.3213 1.1760 -0.0132 0.0086

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