GENERAL INFO

Title: 000207734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 F 1 N 1 O 3
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: -919.842472955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0214 -0.0361 0.3939 2.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3246 -113.6813 -104.4324 1.5624 -2.4108 -7.5213

JOB |

Energies

Energy Value Units
SCF Done: -919.842448505 Eh
Zero-point correction 0.234860 Eh
Thermal correction to Energy 0.249465 Eh
Thermal correction to Enthalpy 0.250409 Eh
Thermal correction to Gibbs Free Energy 0.192315 Eh
Sum of electronic and zero-point Energies -919.607589 Eh
Sum of electronic and thermal Energies -919.592983 Eh
Sum of electronic and thermal Enthalpies -919.592039 Eh
Sum of electronic and thermal Free Energies -919.650134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0206 -0.0592 0.3979 2.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4531 -112.5073 -105.6234 1.7337 -2.1671 -8.1303

Report data Creative Commons License
This HTML file Creative Commons License