GENERAL INFO

Title: 000145255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 1 O 1
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: -998.307041082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0305 -3.4397 -1.6064 4.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8618 -99.1658 -81.2814 -0.2159 3.7559 -2.2775

JOB |

Energies

Energy Value Units
SCF Done: -998.306948637 Eh
Zero-point correction 0.197724 Eh
Thermal correction to Energy 0.207466 Eh
Thermal correction to Enthalpy 0.208410 Eh
Thermal correction to Gibbs Free Energy 0.161833 Eh
Sum of electronic and zero-point Energies -998.109225 Eh
Sum of electronic and thermal Energies -998.099483 Eh
Sum of electronic and thermal Enthalpies -998.098539 Eh
Sum of electronic and thermal Free Energies -998.145115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0745 -3.2796 1.8402 4.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5334 -98.2586 -81.7013 1.5439 1.8583 5.1379

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