GENERAL INFO

Title: 000260183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8ClNO2
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: -1088.34539714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5974 -3.6924 -0.4324 3.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9939 -107.8386 -95.1407 1.9129 0.9942 -0.9127

JOB |

Energies

Energy Value Units
SCF Done: -1088.34537613 Eh
Zero-point correction 0.165182 Eh
Thermal correction to Energy 0.178112 Eh
Thermal correction to Enthalpy 0.179056 Eh
Thermal correction to Gibbs Free Energy 0.125347 Eh
Sum of electronic and zero-point Energies -1088.180194 Eh
Sum of electronic and thermal Energies -1088.167264 Eh
Sum of electronic and thermal Enthalpies -1088.166320 Eh
Sum of electronic and thermal Free Energies -1088.220029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0808 3.7639 0.0418 3.7650

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3683 -105.3952 -95.1142 -6.4792 -0.0345 0.0861

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