GENERAL INFO

Title: 000184394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 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: -1021.35552633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6561 -1.7812 1.6184 3.5842

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7688 -120.2922 -142.9925 14.5957 -4.1598 -6.2231

JOB |

Energies

Energy Value Units
SCF Done: -1021.35551870 Eh
Zero-point correction 0.313892 Eh
Thermal correction to Energy 0.333368 Eh
Thermal correction to Enthalpy 0.334312 Eh
Thermal correction to Gibbs Free Energy 0.264709 Eh
Sum of electronic and zero-point Energies -1021.041627 Eh
Sum of electronic and thermal Energies -1021.022151 Eh
Sum of electronic and thermal Enthalpies -1021.021207 Eh
Sum of electronic and thermal Free Energies -1021.090809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5535 1.9175 -1.6272 3.5839

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2739 -122.0432 -142.8275 -14.5615 4.5051 -6.1040

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