GENERAL INFO

Title: 000012609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -737.156569813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3638 -1.5377 0.0004 2.0553

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0577 -60.0241 -77.6162 -12.8354 0.0157 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -737.156569570 Eh
Zero-point correction 0.128156 Eh
Thermal correction to Energy 0.138585 Eh
Thermal correction to Enthalpy 0.139529 Eh
Thermal correction to Gibbs Free Energy 0.091467 Eh
Sum of electronic and zero-point Energies -737.028413 Eh
Sum of electronic and thermal Energies -737.017985 Eh
Sum of electronic and thermal Enthalpies -737.017041 Eh
Sum of electronic and thermal Free Energies -737.065102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3656 -1.5361 0.0009 2.0553

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7879 -60.2152 -77.6162 -12.9381 0.0052 0.0012

Report data Creative Commons License
This HTML file Creative Commons License