GENERAL INFO

Title: 000042077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 4 F 4 N 2 O 4
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: -1344.11403356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.7790 -0.0003 3.7790

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3775 -136.0187 -150.6017 -0.0002 -6.9895 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1344.11403337 Eh
Zero-point correction 0.158252 Eh
Thermal correction to Energy 0.178249 Eh
Thermal correction to Enthalpy 0.179193 Eh
Thermal correction to Gibbs Free Energy 0.108131 Eh
Sum of electronic and zero-point Energies -1343.955782 Eh
Sum of electronic and thermal Energies -1343.935785 Eh
Sum of electronic and thermal Enthalpies -1343.934841 Eh
Sum of electronic and thermal Free Energies -1344.005903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.7790 0.0000 3.7790

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3188 -135.6858 -150.6602 0.0001 -6.7499 0.0000

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