GENERAL INFO

Title: 000295204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16FNO
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: -1000.27658280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7349 -0.0358 1.2072 1.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5965 -129.7142 -124.0675 -1.6537 -3.8427 0.7534

JOB |

Energies

Energy Value Units
SCF Done: -1000.27657365 Eh
Zero-point correction 0.303755 Eh
Thermal correction to Energy 0.322003 Eh
Thermal correction to Enthalpy 0.322947 Eh
Thermal correction to Gibbs Free Energy 0.254782 Eh
Sum of electronic and zero-point Energies -999.972818 Eh
Sum of electronic and thermal Energies -999.954571 Eh
Sum of electronic and thermal Enthalpies -999.953627 Eh
Sum of electronic and thermal Free Energies -1000.021792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7351 0.0007 1.2087 1.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4203 -129.9614 -124.0789 0.1137 3.9631 0.0762

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