GENERAL INFO

Title: 000135292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -841.822877642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8630 1.0369 -0.3891 4.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7596 -96.7765 -114.1694 0.2520 -0.9133 0.6976

JOB |

Energies

Energy Value Units
SCF Done: -841.822880137 Eh
Zero-point correction 0.236163 Eh
Thermal correction to Energy 0.251622 Eh
Thermal correction to Enthalpy 0.252567 Eh
Thermal correction to Gibbs Free Energy 0.191829 Eh
Sum of electronic and zero-point Energies -841.586717 Eh
Sum of electronic and thermal Energies -841.571258 Eh
Sum of electronic and thermal Enthalpies -841.570314 Eh
Sum of electronic and thermal Free Energies -841.631052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8629 -1.0290 0.4120 4.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2755 -96.6992 -114.2037 -0.0620 0.9746 0.1757

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