GENERAL INFO

Title: 000279764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175161
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: -882.997866084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1959 0.7868 0.3106 1.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0644 -68.9287 -72.1168 3.8169 -0.9694 -4.1821

JOB |

Energies

Energy Value Units
SCF Done: -882.997873568 Eh
Zero-point correction 0.155991 Eh
Thermal correction to Energy 0.165421 Eh
Thermal correction to Enthalpy 0.166365 Eh
Thermal correction to Gibbs Free Energy 0.120909 Eh
Sum of electronic and zero-point Energies -882.841883 Eh
Sum of electronic and thermal Energies -882.832453 Eh
Sum of electronic and thermal Enthalpies -882.831509 Eh
Sum of electronic and thermal Free Energies -882.876965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1693 -0.7661 -0.4389 1.4652

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1333 -67.0671 -73.5120 -4.1308 -0.2672 -3.2400

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