GENERAL INFO

Title: 000149949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 F 1 O 2 P 1
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: -1093.09366122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3297 -1.2539 3.3004 5.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7462 -103.4339 -100.4819 -5.7549 0.5897 5.7737

JOB |

Energies

Energy Value Units
SCF Done: -1093.09366254 Eh
Zero-point correction 0.215562 Eh
Thermal correction to Energy 0.231681 Eh
Thermal correction to Enthalpy 0.232625 Eh
Thermal correction to Gibbs Free Energy 0.169746 Eh
Sum of electronic and zero-point Energies -1092.878100 Eh
Sum of electronic and thermal Energies -1092.861982 Eh
Sum of electronic and thermal Enthalpies -1092.861037 Eh
Sum of electronic and thermal Free Energies -1092.923916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3576 -1.5019 -3.1575 5.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4291 -103.6006 -99.7127 6.1579 0.2600 -5.1688

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