GENERAL INFO

Title: 000237823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9ClO2
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: -1186.47799958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4678 0.0082 -2.0384 4.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9441 -123.4444 -106.3634 -0.0195 4.2589 -0.0691

JOB |

Energies

Energy Value Units
SCF Done: -1186.47798833 Eh
Zero-point correction 0.193465 Eh
Thermal correction to Energy 0.207869 Eh
Thermal correction to Enthalpy 0.208813 Eh
Thermal correction to Gibbs Free Energy 0.149086 Eh
Sum of electronic and zero-point Energies -1186.284523 Eh
Sum of electronic and thermal Energies -1186.270120 Eh
Sum of electronic and thermal Enthalpies -1186.269176 Eh
Sum of electronic and thermal Free Energies -1186.328903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5515 1.8895 -0.0080 4.0229

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9277 -105.5969 -123.4442 -4.6914 0.0167 -0.0737

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