GENERAL INFO

Title: 000100821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 F 5 N 2 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: -913.395931098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7522 -1.7206 -0.0029 1.8779

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0122 -77.2137 -79.7380 4.0606 -0.0070 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -913.395929626 Eh
Zero-point correction 0.091986 Eh
Thermal correction to Energy 0.104371 Eh
Thermal correction to Enthalpy 0.105315 Eh
Thermal correction to Gibbs Free Energy 0.052251 Eh
Sum of electronic and zero-point Energies -913.303944 Eh
Sum of electronic and thermal Energies -913.291558 Eh
Sum of electronic and thermal Enthalpies -913.290614 Eh
Sum of electronic and thermal Free Energies -913.343678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7607 -1.7169 -0.0001 1.8779

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7051 -77.3324 -79.7380 -4.4023 -0.0093 -0.0023

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