GENERAL INFO

Title: 000130360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 F 3 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: -1081.75918398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5362 -2.4689 -3.9092 4.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2470 -124.7483 -127.5033 -24.0148 8.9018 0.1735

JOB |

Energies

Energy Value Units
SCF Done: -1081.75919030 Eh
Zero-point correction 0.291349 Eh
Thermal correction to Energy 0.311193 Eh
Thermal correction to Enthalpy 0.312137 Eh
Thermal correction to Gibbs Free Energy 0.239610 Eh
Sum of electronic and zero-point Energies -1081.467841 Eh
Sum of electronic and thermal Energies -1081.447997 Eh
Sum of electronic and thermal Enthalpies -1081.447053 Eh
Sum of electronic and thermal Free Energies -1081.519580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4895 2.4872 -3.9155 4.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7988 -123.9900 -127.5709 -23.6927 -9.3507 -0.5036

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