GENERAL INFO

Title: 000032005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 F 1 N 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: -726.447571972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4984 -0.4757 -3.0548 3.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4641 -83.5498 -91.4295 -12.1235 -1.6064 5.8359

JOB |

Energies

Energy Value Units
SCF Done: -726.447606848 Eh
Zero-point correction 0.195971 Eh
Thermal correction to Energy 0.209264 Eh
Thermal correction to Enthalpy 0.210208 Eh
Thermal correction to Gibbs Free Energy 0.154681 Eh
Sum of electronic and zero-point Energies -726.251636 Eh
Sum of electronic and thermal Energies -726.238343 Eh
Sum of electronic and thermal Enthalpies -726.237398 Eh
Sum of electronic and thermal Free Energies -726.292926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5504 -1.0663 2.8923 3.1313

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5205 -81.6681 -93.9287 12.1855 0.8793 -3.8557

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