GENERAL INFO

Title: 000271234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11F4N3
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: -1102.37655444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2257 -0.2242 0.0122 1.2461

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2224 -121.6427 -126.1254 -1.9828 3.0118 0.9638

JOB |

Energies

Energy Value Units
SCF Done: -1102.37656220 Eh
Zero-point correction 0.225464 Eh
Thermal correction to Energy 0.245059 Eh
Thermal correction to Enthalpy 0.246003 Eh
Thermal correction to Gibbs Free Energy 0.175059 Eh
Sum of electronic and zero-point Energies -1102.151099 Eh
Sum of electronic and thermal Energies -1102.131504 Eh
Sum of electronic and thermal Enthalpies -1102.130559 Eh
Sum of electronic and thermal Free Energies -1102.201503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2270 -0.0149 0.2167 1.2461

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3092 -126.4270 -121.4541 1.8431 -1.3850 0.3212

Report data Creative Commons License
This HTML file Creative Commons License