GENERAL INFO

Title: 000016379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1150.29789362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0784 0.3869 -0.9748 4.2111

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0623 -135.3414 -122.0132 -2.4252 6.4374 -9.0629

JOB |

Energies

Energy Value Units
SCF Done: -1150.29785357 Eh
Zero-point correction 0.204459 Eh
Thermal correction to Energy 0.223341 Eh
Thermal correction to Enthalpy 0.224286 Eh
Thermal correction to Gibbs Free Energy 0.154737 Eh
Sum of electronic and zero-point Energies -1150.093395 Eh
Sum of electronic and thermal Energies -1150.074512 Eh
Sum of electronic and thermal Enthalpies -1150.073568 Eh
Sum of electronic and thermal Free Energies -1150.143117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9638 -0.2631 1.3976 4.2112

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9906 -139.8564 -116.2632 -1.5209 7.1442 -0.7977

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