GENERAL INFO

Title: 000176750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -1118.86760896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6511 -3.6710 2.7758 4.6481

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6647 -138.0604 -130.0444 1.4152 -7.5587 -0.7076

JOB |

Energies

Energy Value Units
SCF Done: -1118.86757201 Eh
Zero-point correction 0.289204 Eh
Thermal correction to Energy 0.309405 Eh
Thermal correction to Enthalpy 0.310349 Eh
Thermal correction to Gibbs Free Energy 0.238318 Eh
Sum of electronic and zero-point Energies -1118.578368 Eh
Sum of electronic and thermal Energies -1118.558167 Eh
Sum of electronic and thermal Enthalpies -1118.557223 Eh
Sum of electronic and thermal Free Energies -1118.629254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7194 -4.1014 2.0653 4.6481

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0319 -136.6402 -130.1471 1.1291 -7.5494 -2.3749

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