GENERAL INFO

Title: 000297476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8ClNO2
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: -1012.13553651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9118 -2.9247 -1.5987 6.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2257 -79.8674 -84.2053 -1.4521 -2.5775 0.5651

JOB |

Energies

Energy Value Units
SCF Done: -1012.13550525 Eh
Zero-point correction 0.150916 Eh
Thermal correction to Energy 0.162911 Eh
Thermal correction to Enthalpy 0.163856 Eh
Thermal correction to Gibbs Free Energy 0.111294 Eh
Sum of electronic and zero-point Energies -1011.984589 Eh
Sum of electronic and thermal Energies -1011.972594 Eh
Sum of electronic and thermal Enthalpies -1011.971650 Eh
Sum of electronic and thermal Free Energies -1012.024211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4565 -4.0032 0.5094 6.7866

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3028 -78.1497 -84.1435 2.0521 -2.3218 1.6187

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