GENERAL INFO

Title: 000013702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1036.39752541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6336 2.8314 -0.0355 3.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6922 -92.8421 -91.4145 10.9415 -0.1484 -0.0347

JOB |

Energies

Energy Value Units
SCF Done: -1036.39753113 Eh
Zero-point correction 0.200056 Eh
Thermal correction to Energy 0.212997 Eh
Thermal correction to Enthalpy 0.213941 Eh
Thermal correction to Gibbs Free Energy 0.157474 Eh
Sum of electronic and zero-point Energies -1036.197475 Eh
Sum of electronic and thermal Energies -1036.184534 Eh
Sum of electronic and thermal Enthalpies -1036.183590 Eh
Sum of electronic and thermal Free Energies -1036.240058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8106 2.6564 0.0236 3.8674

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8828 -90.7108 -91.4175 9.4976 0.0839 -0.0567

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