GENERAL INFO

Title: 000219068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13FO2
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: -828.671128401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1097 0.6857 -0.9320 1.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5200 -101.8027 -103.8751 -16.4006 -3.0683 -0.3651

JOB |

Energies

Energy Value Units
SCF Done: -828.671130293 Eh
Zero-point correction 0.238889 Eh
Thermal correction to Energy 0.254849 Eh
Thermal correction to Enthalpy 0.255793 Eh
Thermal correction to Gibbs Free Energy 0.193627 Eh
Sum of electronic and zero-point Energies -828.432241 Eh
Sum of electronic and thermal Energies -828.416282 Eh
Sum of electronic and thermal Enthalpies -828.415338 Eh
Sum of electronic and thermal Free Energies -828.477503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1346 -0.6299 0.9414 1.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8080 -100.8251 -103.8900 16.4755 2.5685 -0.4160

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