GENERAL INFO

Title: 000149950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 F 3 N 1 O 4 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: -1534.98455350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7777 3.3719 -0.5063 7.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8925 -151.3208 -127.7037 0.0115 -13.3518 -8.0167

JOB |

Energies

Energy Value Units
SCF Done: -1534.98452285 Eh
Zero-point correction 0.228270 Eh
Thermal correction to Energy 0.250107 Eh
Thermal correction to Enthalpy 0.251051 Eh
Thermal correction to Gibbs Free Energy 0.172704 Eh
Sum of electronic and zero-point Energies -1534.756252 Eh
Sum of electronic and thermal Energies -1534.734416 Eh
Sum of electronic and thermal Enthalpies -1534.733472 Eh
Sum of electronic and thermal Free Energies -1534.811818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6507 3.6011 -0.5986 7.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6473 -152.6048 -127.0071 1.3509 -13.6939 -6.3423

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