GENERAL INFO

Title: 000035802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 F 1 N 3 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: -1105.33117636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9519 6.8005 0.0025 7.8654

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3200 -135.6557 -124.7445 18.8576 0.0019 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1105.33117597 Eh
Zero-point correction 0.253159 Eh
Thermal correction to Energy 0.271555 Eh
Thermal correction to Enthalpy 0.272499 Eh
Thermal correction to Gibbs Free Energy 0.204683 Eh
Sum of electronic and zero-point Energies -1105.078017 Eh
Sum of electronic and thermal Energies -1105.059621 Eh
Sum of electronic and thermal Enthalpies -1105.058677 Eh
Sum of electronic and thermal Free Energies -1105.126493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9724 -6.7885 -0.0025 7.8654

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1864 -136.7158 -124.7445 -17.7479 -0.0010 -0.0008

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