GENERAL INFO

Title: 000250986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3F10N3
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: -1391.74769170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6212 5.1185 0.6264 5.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4538 -95.7768 -109.7415 -1.1950 0.2832 -0.1892

JOB |

Energies

Energy Value Units
SCF Done: -1391.74769253 Eh
Zero-point correction 0.107256 Eh
Thermal correction to Energy 0.125662 Eh
Thermal correction to Enthalpy 0.126606 Eh
Thermal correction to Gibbs Free Energy 0.057884 Eh
Sum of electronic and zero-point Energies -1391.640436 Eh
Sum of electronic and thermal Energies -1391.622031 Eh
Sum of electronic and thermal Enthalpies -1391.621086 Eh
Sum of electronic and thermal Free Energies -1391.689808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9293 4.7439 -1.9000 5.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2573 -95.7396 -108.2357 2.2062 -0.6374 -4.2906

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