GENERAL INFO

Title: 000134711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 F 3 N 2
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: -988.401120505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8144 -3.9794 0.8638 4.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6935 -109.3976 -118.1196 -3.4048 0.3177 2.7822

JOB |

Energies

Energy Value Units
SCF Done: -988.401123697 Eh
Zero-point correction 0.268474 Eh
Thermal correction to Energy 0.287145 Eh
Thermal correction to Enthalpy 0.288089 Eh
Thermal correction to Gibbs Free Energy 0.218373 Eh
Sum of electronic and zero-point Energies -988.132649 Eh
Sum of electronic and thermal Energies -988.113978 Eh
Sum of electronic and thermal Enthalpies -988.113034 Eh
Sum of electronic and thermal Free Energies -988.182751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7883 3.9892 -0.8425 4.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8567 -108.7378 -118.1004 2.7582 -0.0519 2.7909

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