GENERAL INFO

Title: 000069111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 N 1 O 1
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: -859.799483977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9008 -2.0681 0.4122 2.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1793 -68.5367 -67.1407 -8.0668 4.1765 -1.6616

JOB |

Energies

Energy Value Units
SCF Done: -859.799477903 Eh
Zero-point correction 0.115801 Eh
Thermal correction to Energy 0.124516 Eh
Thermal correction to Enthalpy 0.125460 Eh
Thermal correction to Gibbs Free Energy 0.080636 Eh
Sum of electronic and zero-point Energies -859.683677 Eh
Sum of electronic and thermal Energies -859.674962 Eh
Sum of electronic and thermal Enthalpies -859.674018 Eh
Sum of electronic and thermal Free Energies -859.718842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8038 2.1901 0.0955 2.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6843 -69.2130 -68.3832 -8.3913 -0.2234 -0.0884

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