GENERAL INFO

Title: 000263301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13FO2
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: -980.893682449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9325 -5.0725 0.0118 5.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4207 -119.4366 -124.4127 12.7343 -7.6032 4.1803

JOB |

Energies

Energy Value Units
SCF Done: -980.893685077 Eh
Zero-point correction 0.263456 Eh
Thermal correction to Energy 0.280670 Eh
Thermal correction to Enthalpy 0.281615 Eh
Thermal correction to Gibbs Free Energy 0.218413 Eh
Sum of electronic and zero-point Energies -980.630229 Eh
Sum of electronic and thermal Energies -980.613015 Eh
Sum of electronic and thermal Enthalpies -980.612071 Eh
Sum of electronic and thermal Free Energies -980.675272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9610 5.0627 0.2110 5.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9343 -119.7453 -123.7542 -13.0875 6.8131 4.0642

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