GENERAL INFO

Title: 000176746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105461
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: -1079.60633048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0528 -2.8779 -3.6182 4.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3637 -123.3205 -128.4936 -7.2785 -9.8220 2.9372

JOB |

Energies

Energy Value Units
SCF Done: -1079.60631829 Eh
Zero-point correction 0.260102 Eh
Thermal correction to Energy 0.280298 Eh
Thermal correction to Enthalpy 0.281242 Eh
Thermal correction to Gibbs Free Energy 0.207175 Eh
Sum of electronic and zero-point Energies -1079.346216 Eh
Sum of electronic and thermal Energies -1079.326020 Eh
Sum of electronic and thermal Enthalpies -1079.325076 Eh
Sum of electronic and thermal Free Energies -1079.399144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1687 3.4435 3.0812 4.6238

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8036 -122.5352 -129.9617 8.0267 7.4750 1.5406

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