GENERAL INFO

Title: 000090284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 F 3 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: -1080.14050716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8548 -4.2955 0.0006 4.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1322 -139.4264 -115.7925 7.0045 0.0074 -0.0096

JOB |

Energies

Energy Value Units
SCF Done: -1080.14051160 Eh
Zero-point correction 0.209510 Eh
Thermal correction to Energy 0.227510 Eh
Thermal correction to Enthalpy 0.228454 Eh
Thermal correction to Gibbs Free Energy 0.161800 Eh
Sum of electronic and zero-point Energies -1079.931002 Eh
Sum of electronic and thermal Energies -1079.913001 Eh
Sum of electronic and thermal Enthalpies -1079.912057 Eh
Sum of electronic and thermal Free Energies -1079.978712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1429 -4.2280 -0.0027 4.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6736 -141.1788 -115.7926 -2.9982 0.0026 -0.0012

Report data Creative Commons License
This HTML file Creative Commons License