GENERAL INFO

Title: 000084462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 Cl 1 O 1
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: -1306.37289195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4531 -1.0825 -1.7943 2.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9164 -123.3066 -140.0660 6.1720 -8.5598 1.0328

JOB |

Energies

Energy Value Units
SCF Done: -1306.37289097 Eh
Zero-point correction 0.306833 Eh
Thermal correction to Energy 0.326178 Eh
Thermal correction to Enthalpy 0.327122 Eh
Thermal correction to Gibbs Free Energy 0.257469 Eh
Sum of electronic and zero-point Energies -1306.066058 Eh
Sum of electronic and thermal Energies -1306.046713 Eh
Sum of electronic and thermal Enthalpies -1306.045769 Eh
Sum of electronic and thermal Free Energies -1306.115421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3717 1.1216 -1.8332 2.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6449 -122.5881 -139.5310 6.9477 8.0466 -1.2032

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