GENERAL INFO

Title: 000004493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 F 3 N 3 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: -1226.52480659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9251 -0.9134 0.1032 10.9637

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0937 -138.5032 -125.7475 4.4087 1.3607 -5.7998

JOB |

Energies

Energy Value Units
SCF Done: -1226.52480702 Eh
Zero-point correction 0.216240 Eh
Thermal correction to Energy 0.236344 Eh
Thermal correction to Enthalpy 0.237288 Eh
Thermal correction to Gibbs Free Energy 0.166184 Eh
Sum of electronic and zero-point Energies -1226.308567 Eh
Sum of electronic and thermal Energies -1226.288463 Eh
Sum of electronic and thermal Enthalpies -1226.287519 Eh
Sum of electronic and thermal Free Energies -1226.358623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9263 0.8919 0.1501 10.9637

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0772 -138.6653 -125.4401 3.6977 -1.1384 5.4344

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