GENERAL INFO

Title: 000164925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 F 3 N 3 O 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: -1119.02610190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1824 -5.3861 -1.9102 7.7146

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7299 -125.5078 -124.0771 -3.6210 -0.1233 0.5234

JOB |

Energies

Energy Value Units
SCF Done: -1119.02604953 Eh
Zero-point correction 0.302327 Eh
Thermal correction to Energy 0.323761 Eh
Thermal correction to Enthalpy 0.324705 Eh
Thermal correction to Gibbs Free Energy 0.251415 Eh
Sum of electronic and zero-point Energies -1118.723723 Eh
Sum of electronic and thermal Energies -1118.702288 Eh
Sum of electronic and thermal Enthalpies -1118.701344 Eh
Sum of electronic and thermal Free Energies -1118.774634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2884 -4.9569 2.6402 7.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8244 -124.3598 -126.0437 -2.0671 2.6430 1.0961

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