GENERAL INFO

Title: 000230890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4ClNO2
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: -895.670566931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1516 1.2361 0.0002 1.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6330 -67.3731 -64.6527 -4.0577 -0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -895.670577696 Eh
Zero-point correction 0.090440 Eh
Thermal correction to Energy 0.098929 Eh
Thermal correction to Enthalpy 0.099873 Eh
Thermal correction to Gibbs Free Energy 0.055783 Eh
Sum of electronic and zero-point Energies -895.580138 Eh
Sum of electronic and thermal Energies -895.571649 Eh
Sum of electronic and thermal Enthalpies -895.570705 Eh
Sum of electronic and thermal Free Energies -895.614795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9423 1.4020 -0.0002 1.6893

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8044 -65.4284 -64.6527 5.3555 -0.0002 -0.0003

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