GENERAL INFO

Title: 000189379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1018.93979410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0436 0.9034 -0.0635 1.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3130 -118.1980 -135.6673 -17.2024 2.8797 -4.5555

JOB |

Energies

Energy Value Units
SCF Done: -1018.93977802 Eh
Zero-point correction 0.270223 Eh
Thermal correction to Energy 0.287702 Eh
Thermal correction to Enthalpy 0.288646 Eh
Thermal correction to Gibbs Free Energy 0.225403 Eh
Sum of electronic and zero-point Energies -1018.669555 Eh
Sum of electronic and thermal Energies -1018.652076 Eh
Sum of electronic and thermal Enthalpies -1018.651132 Eh
Sum of electronic and thermal Free Energies -1018.714375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0716 0.8717 -0.0372 1.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2907 -116.8643 -135.7982 -15.8471 2.2158 -4.4351

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