GENERAL INFO

Title: 000221281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClO
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: -882.997078313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2745 1.7162 1.8853 3.4166

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3021 -72.1561 -73.3257 1.2992 5.8638 2.3525

JOB |

Energies

Energy Value Units
SCF Done: -882.997077721 Eh
Zero-point correction 0.154271 Eh
Thermal correction to Energy 0.164666 Eh
Thermal correction to Enthalpy 0.165610 Eh
Thermal correction to Gibbs Free Energy 0.117185 Eh
Sum of electronic and zero-point Energies -882.842806 Eh
Sum of electronic and thermal Energies -882.832412 Eh
Sum of electronic and thermal Enthalpies -882.831467 Eh
Sum of electronic and thermal Free Energies -882.879893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1342 -1.2081 2.3787 3.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6711 -73.6975 -72.6418 -0.7873 -5.1116 -1.8331

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