GENERAL INFO

Title: 000003349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 F 1 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: -1027.11171540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7260 4.1793 -0.8477 4.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3076 -115.0484 -118.4450 13.8078 -5.3713 -4.3655

JOB |

Energies

Energy Value Units
SCF Done: -1027.11171942 Eh
Zero-point correction 0.215110 Eh
Thermal correction to Energy 0.231814 Eh
Thermal correction to Enthalpy 0.232758 Eh
Thermal correction to Gibbs Free Energy 0.170246 Eh
Sum of electronic and zero-point Energies -1026.896609 Eh
Sum of electronic and thermal Energies -1026.879905 Eh
Sum of electronic and thermal Enthalpies -1026.878961 Eh
Sum of electronic and thermal Free Energies -1026.941473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4013 -4.1416 -1.4308 4.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7395 -113.0760 -116.4508 12.0638 6.0253 6.2529

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