GENERAL INFO

Title: 000290982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15ClO2
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: -1418.39036327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6995 2.6722 0.7825 3.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7763 -140.9541 -139.5649 4.7790 0.7181 -5.1167

JOB |

Energies

Energy Value Units
SCF Done: -1418.39034385 Eh
Zero-point correction 0.293757 Eh
Thermal correction to Energy 0.314253 Eh
Thermal correction to Enthalpy 0.315197 Eh
Thermal correction to Gibbs Free Energy 0.242187 Eh
Sum of electronic and zero-point Energies -1418.096587 Eh
Sum of electronic and thermal Energies -1418.076091 Eh
Sum of electronic and thermal Enthalpies -1418.075147 Eh
Sum of electronic and thermal Free Energies -1418.148157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6368 2.7313 0.7091 3.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0510 -140.0864 -139.8170 5.1788 1.5312 -5.3215

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