GENERAL INFO

Title: 000130084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 F 3 N 5 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: -1109.33368432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4490 -7.6640 0.4464 8.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3633 -115.1455 -123.7848 -21.3491 -0.6936 0.8311

JOB |

Energies

Energy Value Units
SCF Done: -1109.33367288 Eh
Zero-point correction 0.196098 Eh
Thermal correction to Energy 0.212226 Eh
Thermal correction to Enthalpy 0.213170 Eh
Thermal correction to Gibbs Free Energy 0.151288 Eh
Sum of electronic and zero-point Energies -1109.137575 Eh
Sum of electronic and thermal Energies -1109.121447 Eh
Sum of electronic and thermal Enthalpies -1109.120502 Eh
Sum of electronic and thermal Free Energies -1109.182385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7174 7.5151 -0.0437 8.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5497 -112.1402 -123.8020 20.3364 0.0616 0.0549

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