GENERAL INFO

Title: 000291190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H15ClO2
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: -1456.43171106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9165 1.5185 -4.0505 4.7314

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0162 -131.7406 -153.8513 -4.0065 3.4174 -2.9457

JOB |

Energies

Energy Value Units
SCF Done: -1456.43165841 Eh
Zero-point correction 0.299141 Eh
Thermal correction to Energy 0.320473 Eh
Thermal correction to Enthalpy 0.321417 Eh
Thermal correction to Gibbs Free Energy 0.244566 Eh
Sum of electronic and zero-point Energies -1456.132518 Eh
Sum of electronic and thermal Energies -1456.111185 Eh
Sum of electronic and thermal Enthalpies -1456.110241 Eh
Sum of electronic and thermal Free Energies -1456.187092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5917 2.2009 3.8743 4.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5075 -130.4665 -154.7785 1.2794 4.1016 1.7822

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