GENERAL INFO

Title: 000252710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13FO2
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: -942.848730889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7279 -2.8755 0.2041 2.9733

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5319 -118.4322 -120.0370 7.8426 -0.7156 -1.1327

JOB |

Energies

Energy Value Units
SCF Done: -942.848718365 Eh
Zero-point correction 0.257423 Eh
Thermal correction to Energy 0.274447 Eh
Thermal correction to Enthalpy 0.275392 Eh
Thermal correction to Gibbs Free Energy 0.210116 Eh
Sum of electronic and zero-point Energies -942.591295 Eh
Sum of electronic and thermal Energies -942.574271 Eh
Sum of electronic and thermal Enthalpies -942.573327 Eh
Sum of electronic and thermal Free Energies -942.638603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4422 2.7130 1.1336 2.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4611 -119.5139 -120.0540 -4.6274 -4.6490 -0.0664

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