GENERAL INFO

Title: 000155250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 F 3 N 3 O 2
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: -1038.14095348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9621 -2.1090 0.0015 6.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9004 -126.0759 -109.1313 -5.0222 0.0035 -0.0187

JOB |

Energies

Energy Value Units
SCF Done: -1038.14095493 Eh
Zero-point correction 0.203628 Eh
Thermal correction to Energy 0.218960 Eh
Thermal correction to Enthalpy 0.219904 Eh
Thermal correction to Gibbs Free Energy 0.160831 Eh
Sum of electronic and zero-point Energies -1037.937327 Eh
Sum of electronic and thermal Energies -1037.921995 Eh
Sum of electronic and thermal Enthalpies -1037.921051 Eh
Sum of electronic and thermal Free Energies -1037.980124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9794 -2.0598 -0.0001 6.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3974 -125.9023 -109.1312 5.2813 0.0041 0.0025

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