GENERAL INFO

Title: 000287824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13FO2
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: -904.727966795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6353 0.5327 4.0031 6.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3101 -115.1832 -111.1842 -5.0042 2.8131 8.6253

JOB |

Energies

Energy Value Units
SCF Done: -904.728017528 Eh
Zero-point correction 0.251337 Eh
Thermal correction to Energy 0.267219 Eh
Thermal correction to Enthalpy 0.268163 Eh
Thermal correction to Gibbs Free Energy 0.206925 Eh
Sum of electronic and zero-point Energies -904.476680 Eh
Sum of electronic and thermal Energies -904.460799 Eh
Sum of electronic and thermal Enthalpies -904.459855 Eh
Sum of electronic and thermal Free Energies -904.521092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4829 0.8145 -4.1270 6.1475

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7044 -112.9604 -112.7170 5.1979 3.8280 -8.3850

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