GENERAL INFO

Title: 000139938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 F 5 N 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: -978.011063226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1036 0.3066 0.4613 5.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4164 -106.2320 -93.0219 1.0875 -0.2150 -2.4685

JOB |

Energies

Energy Value Units
SCF Done: -978.011040614 Eh
Zero-point correction 0.193358 Eh
Thermal correction to Energy 0.208729 Eh
Thermal correction to Enthalpy 0.209674 Eh
Thermal correction to Gibbs Free Energy 0.150378 Eh
Sum of electronic and zero-point Energies -977.817683 Eh
Sum of electronic and thermal Energies -977.802311 Eh
Sum of electronic and thermal Enthalpies -977.801367 Eh
Sum of electronic and thermal Free Energies -977.860662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1110 -0.3568 -0.3195 5.1333

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8610 -106.0570 -93.1606 -1.0694 -0.0469 -2.8704

Report data Creative Commons License
This HTML file Creative Commons License