GENERAL INFO

Title: 000284095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177781
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: -1226.88853091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5208 3.4385 -0.3640 5.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8144 -118.1593 -121.8921 -23.9798 -3.4657 -0.7913

JOB |

Energies

Energy Value Units
SCF Done: -1226.88853481 Eh
Zero-point correction 0.242101 Eh
Thermal correction to Energy 0.259370 Eh
Thermal correction to Enthalpy 0.260314 Eh
Thermal correction to Gibbs Free Energy 0.194657 Eh
Sum of electronic and zero-point Energies -1226.646434 Eh
Sum of electronic and thermal Energies -1226.629165 Eh
Sum of electronic and thermal Enthalpies -1226.628220 Eh
Sum of electronic and thermal Free Energies -1226.693878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6709 3.2455 -0.1941 5.6911

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8819 -114.6930 -122.2951 23.4783 -6.6285 0.7084

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