GENERAL INFO

Title: 000222721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO2
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: -1204.91530898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2031 2.5473 1.1614 3.5625

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8012 -112.0788 -110.7155 -7.3556 -3.0286 -3.6892

JOB |

Energies

Energy Value Units
SCF Done: -1204.91523884 Eh
Zero-point correction 0.226715 Eh
Thermal correction to Energy 0.242435 Eh
Thermal correction to Enthalpy 0.243379 Eh
Thermal correction to Gibbs Free Energy 0.181085 Eh
Sum of electronic and zero-point Energies -1204.688524 Eh
Sum of electronic and thermal Energies -1204.672804 Eh
Sum of electronic and thermal Enthalpies -1204.671860 Eh
Sum of electronic and thermal Free Energies -1204.734153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2719 -2.7343 0.2290 3.5624

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3656 -114.4045 -108.6635 -8.6464 1.3188 2.0697

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