GENERAL INFO

Title: 000187341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 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: -942.815575687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6290 1.0097 -1.3769 2.3598

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8759 -115.7729 -123.5735 10.9682 6.9887 2.1727

JOB |

Energies

Energy Value Units
SCF Done: -942.815593399 Eh
Zero-point correction 0.258440 Eh
Thermal correction to Energy 0.274704 Eh
Thermal correction to Enthalpy 0.275648 Eh
Thermal correction to Gibbs Free Energy 0.215372 Eh
Sum of electronic and zero-point Energies -942.557154 Eh
Sum of electronic and thermal Energies -942.540890 Eh
Sum of electronic and thermal Enthalpies -942.539945 Eh
Sum of electronic and thermal Free Energies -942.600221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6651 -0.9507 1.3754 2.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7526 -115.4937 -123.4023 -11.4239 -6.4344 2.0614

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