GENERAL INFO

Title: 000081369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 1 N 1 O 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: -1050.31776218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9056 0.0002 0.0001 3.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8079 -98.2416 -85.6233 0.0010 0.0010 -7.1601

JOB |

Energies

Energy Value Units
SCF Done: -1050.31776886 Eh
Zero-point correction 0.159038 Eh
Thermal correction to Energy 0.171019 Eh
Thermal correction to Enthalpy 0.171963 Eh
Thermal correction to Gibbs Free Energy 0.119210 Eh
Sum of electronic and zero-point Energies -1050.158731 Eh
Sum of electronic and thermal Energies -1050.146750 Eh
Sum of electronic and thermal Enthalpies -1050.145806 Eh
Sum of electronic and thermal Free Energies -1050.198559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9053 -0.0001 -0.0001 3.9053

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9453 -97.3190 -86.5458 -0.0006 0.0000 -7.8779

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