GENERAL INFO

Title: 000176765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -1158.11705388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7741 -2.1349 -3.9100 4.5216

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3365 -136.0486 -140.3500 -6.6015 -10.6310 4.1864

JOB |

Energies

Energy Value Units
SCF Done: -1158.11702963 Eh
Zero-point correction 0.315177 Eh
Thermal correction to Energy 0.337598 Eh
Thermal correction to Enthalpy 0.338542 Eh
Thermal correction to Gibbs Free Energy 0.260718 Eh
Sum of electronic and zero-point Energies -1157.801853 Eh
Sum of electronic and thermal Energies -1157.779432 Eh
Sum of electronic and thermal Enthalpies -1157.778487 Eh
Sum of electronic and thermal Free Energies -1157.856312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7506 3.0194 3.2811 4.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0932 -134.0078 -142.9241 8.8209 8.0604 2.4405

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