GENERAL INFO

Title: 000117010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 F 3 N 1 O 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: -816.810895134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8015 1.0191 -2.1693 6.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7472 -90.6739 -81.4514 1.0832 -3.5135 1.7545

JOB |

Energies

Energy Value Units
SCF Done: -816.810918082 Eh
Zero-point correction 0.203737 Eh
Thermal correction to Energy 0.218191 Eh
Thermal correction to Enthalpy 0.219135 Eh
Thermal correction to Gibbs Free Energy 0.161696 Eh
Sum of electronic and zero-point Energies -816.607181 Eh
Sum of electronic and thermal Energies -816.592727 Eh
Sum of electronic and thermal Enthalpies -816.591783 Eh
Sum of electronic and thermal Free Energies -816.649222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8391 -0.5004 2.2494 6.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0063 -85.7294 -86.5399 1.3615 -3.3074 -4.9514

Report data Creative Commons License
This HTML file Creative Commons License