GENERAL INFO

Title: 000184396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 F 1 O 2
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: -1023.71896536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0667 2.5314 -1.6149 4.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5082 -129.4874 -135.0511 -7.8572 4.2100 -4.2290

JOB |

Energies

Energy Value Units
SCF Done: -1023.71895439 Eh
Zero-point correction 0.357705 Eh
Thermal correction to Energy 0.378142 Eh
Thermal correction to Enthalpy 0.379086 Eh
Thermal correction to Gibbs Free Energy 0.310841 Eh
Sum of electronic and zero-point Energies -1023.361249 Eh
Sum of electronic and thermal Energies -1023.340813 Eh
Sum of electronic and thermal Enthalpies -1023.339868 Eh
Sum of electronic and thermal Free Energies -1023.408113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0111 2.6042 1.6035 4.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2223 -129.7610 -135.0964 7.9829 4.3637 4.1242

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