GENERAL INFO

Title: 000009595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -776.420028978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5575 1.8247 -0.0069 3.1417

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2808 -70.3537 -83.7387 17.8278 -0.0421 0.0080

JOB |

Energies

Energy Value Units
SCF Done: -776.420023508 Eh
Zero-point correction 0.155258 Eh
Thermal correction to Energy 0.166676 Eh
Thermal correction to Enthalpy 0.167620 Eh
Thermal correction to Gibbs Free Energy 0.117106 Eh
Sum of electronic and zero-point Energies -776.264766 Eh
Sum of electronic and thermal Energies -776.253348 Eh
Sum of electronic and thermal Enthalpies -776.252404 Eh
Sum of electronic and thermal Free Energies -776.302917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5779 -1.7957 0.0079 3.1417

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6676 -71.0267 -83.7387 -17.9519 0.0347 0.0013

Report data Creative Commons License
This HTML file Creative Commons License