GENERAL INFO

Title: 000176764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 F 3 N 3 O 1
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: -1079.62438655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7929 -2.1825 1.4913 3.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1728 -122.4962 -128.9926 -9.5993 3.9714 6.8319

JOB |

Energies

Energy Value Units
SCF Done: -1079.62443880 Eh
Zero-point correction 0.260121 Eh
Thermal correction to Energy 0.278642 Eh
Thermal correction to Enthalpy 0.279586 Eh
Thermal correction to Gibbs Free Energy 0.211788 Eh
Sum of electronic and zero-point Energies -1079.364317 Eh
Sum of electronic and thermal Energies -1079.345797 Eh
Sum of electronic and thermal Enthalpies -1079.344852 Eh
Sum of electronic and thermal Free Energies -1079.412651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8478 -2.5816 0.1361 3.8462

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6878 -129.3129 -121.6158 -10.5498 -0.3011 6.1983

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