GENERAL INFO

Title: 000009597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 F 2 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: -904.057149609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3709 1.0463 -1.7490 7.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3659 -110.7040 -104.1791 -1.6515 1.4361 -5.7236

JOB |

Energies

Energy Value Units
SCF Done: -904.057169845 Eh
Zero-point correction 0.241520 Eh
Thermal correction to Energy 0.258963 Eh
Thermal correction to Enthalpy 0.259907 Eh
Thermal correction to Gibbs Free Energy 0.194018 Eh
Sum of electronic and zero-point Energies -903.815649 Eh
Sum of electronic and thermal Energies -903.798207 Eh
Sum of electronic and thermal Enthalpies -903.797263 Eh
Sum of electronic and thermal Free Energies -903.863151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4410 -1.7653 0.0002 7.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4545 -99.9370 -114.0271 -1.5399 -0.0347 -0.0315

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