GENERAL INFO

Title: 000257874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13ClO2
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: -1226.90266938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4569 0.4739 -0.0515 3.4896

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7021 -115.8548 -117.2541 20.1210 5.9479 3.7280

JOB |

Energies

Energy Value Units
SCF Done: -1226.90263549 Eh
Zero-point correction 0.242164 Eh
Thermal correction to Energy 0.259249 Eh
Thermal correction to Enthalpy 0.260193 Eh
Thermal correction to Gibbs Free Energy 0.195091 Eh
Sum of electronic and zero-point Energies -1226.660471 Eh
Sum of electronic and thermal Energies -1226.643386 Eh
Sum of electronic and thermal Enthalpies -1226.642442 Eh
Sum of electronic and thermal Free Energies -1226.707544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4542 -0.4349 0.2362 3.4894

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2841 -116.1068 -117.5417 20.6187 -5.3869 -2.4945

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