GENERAL INFO

Title: 000292654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180963
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: -882.945874409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1189 3.0438 -0.9673 3.1960

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2415 -70.2856 -75.6623 1.2324 -0.9551 -2.2668

JOB |

Energies

Energy Value Units
SCF Done: -882.945887905 Eh
Zero-point correction 0.152465 Eh
Thermal correction to Energy 0.162377 Eh
Thermal correction to Enthalpy 0.163321 Eh
Thermal correction to Gibbs Free Energy 0.116043 Eh
Sum of electronic and zero-point Energies -882.793423 Eh
Sum of electronic and thermal Energies -882.783511 Eh
Sum of electronic and thermal Enthalpies -882.782567 Eh
Sum of electronic and thermal Free Energies -882.829845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6664 -3.1259 -0.0020 3.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8554 -67.6083 -76.4952 -0.3741 0.0091 -0.0245

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