GENERAL INFO

Title: 000236988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6ClNO3
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: -1010.08000613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1913 -4.3384 -0.2137 4.8651

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9693 -86.2889 -75.9097 -2.1200 0.2681 -0.2407

JOB |

Energies

Energy Value Units
SCF Done: -1010.08003572 Eh
Zero-point correction 0.122412 Eh
Thermal correction to Energy 0.133838 Eh
Thermal correction to Enthalpy 0.134782 Eh
Thermal correction to Gibbs Free Energy 0.083736 Eh
Sum of electronic and zero-point Energies -1009.957624 Eh
Sum of electronic and thermal Energies -1009.946198 Eh
Sum of electronic and thermal Enthalpies -1009.945254 Eh
Sum of electronic and thermal Free Energies -1009.996299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4322 -4.6498 0.0020 4.8654

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2408 -88.7967 -75.9166 1.9714 -0.0201 0.0125

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