GENERAL INFO

Title: 000129697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 F 1 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: -1031.34344118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8802 2.6313 1.7668 3.2894

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3506 -120.1548 -129.5634 -7.7228 -7.6510 -1.8635

JOB |

Energies

Energy Value Units
SCF Done: -1031.34341463 Eh
Zero-point correction 0.271957 Eh
Thermal correction to Energy 0.290849 Eh
Thermal correction to Enthalpy 0.291793 Eh
Thermal correction to Gibbs Free Energy 0.223937 Eh
Sum of electronic and zero-point Energies -1031.071458 Eh
Sum of electronic and thermal Energies -1031.052566 Eh
Sum of electronic and thermal Enthalpies -1031.051622 Eh
Sum of electronic and thermal Free Energies -1031.119478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7576 -2.8736 1.4096 3.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3318 -120.9600 -129.4969 -8.8219 6.9039 3.6111

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