GENERAL INFO

Title: 000184382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112727
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: -1023.72045948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4710 -0.5649 -1.7256 1.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1934 -132.4013 -134.5042 -6.9793 0.7207 -7.4890

JOB |

Energies

Energy Value Units
SCF Done: -1023.72043549 Eh
Zero-point correction 0.357742 Eh
Thermal correction to Energy 0.378259 Eh
Thermal correction to Enthalpy 0.379203 Eh
Thermal correction to Gibbs Free Energy 0.310866 Eh
Sum of electronic and zero-point Energies -1023.362694 Eh
Sum of electronic and thermal Energies -1023.342177 Eh
Sum of electronic and thermal Enthalpies -1023.341232 Eh
Sum of electronic and thermal Free Energies -1023.409569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4750 -0.6239 1.7038 1.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7002 -133.2026 -134.1793 6.8980 1.1420 7.4028

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