GENERAL INFO

Title: 000224397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClNO
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: -975.132909169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0215 -1.6100 1.0467 2.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5399 -80.8285 -86.0059 1.5558 6.6683 2.1088

JOB |

Energies

Energy Value Units
SCF Done: -975.132929023 Eh
Zero-point correction 0.155130 Eh
Thermal correction to Energy 0.165942 Eh
Thermal correction to Enthalpy 0.166886 Eh
Thermal correction to Gibbs Free Energy 0.118077 Eh
Sum of electronic and zero-point Energies -974.977799 Eh
Sum of electronic and thermal Energies -974.966987 Eh
Sum of electronic and thermal Enthalpies -974.966043 Eh
Sum of electronic and thermal Free Energies -975.014852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8164 1.7925 -1.1240 2.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1750 -80.9202 -86.1573 -2.2691 -6.0338 2.8910

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