GENERAL INFO

Title: 000133991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 F 3 N 4 O 3
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: -1360.04689261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7803 -0.4407 -0.0335 2.8152

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8013 -157.7136 -154.5310 -14.8018 -6.6671 -10.6726

JOB |

Energies

Energy Value Units
SCF Done: -1360.04688999 Eh
Zero-point correction 0.272318 Eh
Thermal correction to Energy 0.296288 Eh
Thermal correction to Enthalpy 0.297232 Eh
Thermal correction to Gibbs Free Energy 0.213161 Eh
Sum of electronic and zero-point Energies -1359.774572 Eh
Sum of electronic and thermal Energies -1359.750602 Eh
Sum of electronic and thermal Enthalpies -1359.749658 Eh
Sum of electronic and thermal Free Energies -1359.833729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7713 -0.4876 -0.0925 2.8153

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4805 -156.1156 -155.5537 -14.3778 -7.7095 -10.4959

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