GENERAL INFO

Title: 000019344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 F 3 N 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: -808.212955379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5534 1.2184 -0.0001 1.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3338 -76.1096 -86.5972 11.9656 -0.0119 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -808.212959462 Eh
Zero-point correction 0.117426 Eh
Thermal correction to Energy 0.128444 Eh
Thermal correction to Enthalpy 0.129388 Eh
Thermal correction to Gibbs Free Energy 0.079898 Eh
Sum of electronic and zero-point Energies -808.095533 Eh
Sum of electronic and thermal Energies -808.084516 Eh
Sum of electronic and thermal Enthalpies -808.083572 Eh
Sum of electronic and thermal Free Energies -808.133061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5728 -1.2094 0.0003 1.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2153 -76.5646 -86.5971 -12.3468 0.0002 0.0007

Report data Creative Commons License
This HTML file Creative Commons License