GENERAL INFO

Title: 000288968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17ClO
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: -1268.33336251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6296 1.8378 -0.9558 2.1650

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9420 -132.8226 -133.9255 15.3544 4.0902 1.8585

JOB |

Energies

Energy Value Units
SCF Done: -1268.33336633 Eh
Zero-point correction 0.301118 Eh
Thermal correction to Energy 0.319612 Eh
Thermal correction to Enthalpy 0.320556 Eh
Thermal correction to Gibbs Free Energy 0.253505 Eh
Sum of electronic and zero-point Energies -1268.032248 Eh
Sum of electronic and thermal Energies -1268.013754 Eh
Sum of electronic and thermal Enthalpies -1268.012810 Eh
Sum of electronic and thermal Free Energies -1268.079861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4866 1.8050 1.0917 2.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4220 -131.4700 -134.5552 -17.1125 2.0479 -1.8258

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