GENERAL INFO

Title: 000255616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12FN3O
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: -878.888382950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0964 0.4071 1.9041 1.9495

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1286 -113.6243 -108.9122 3.1548 14.1366 0.9597

JOB |

Energies

Energy Value Units
SCF Done: -878.888347560 Eh
Zero-point correction 0.231760 Eh
Thermal correction to Energy 0.247787 Eh
Thermal correction to Enthalpy 0.248731 Eh
Thermal correction to Gibbs Free Energy 0.186277 Eh
Sum of electronic and zero-point Energies -878.656587 Eh
Sum of electronic and thermal Energies -878.640560 Eh
Sum of electronic and thermal Enthalpies -878.639616 Eh
Sum of electronic and thermal Free Energies -878.702071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0803 1.9480 0.0079 1.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3977 -108.7102 -113.8102 14.4364 0.0194 0.0220

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