GENERAL INFO

Title: 000200022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 F 1 N 2 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: -941.614934049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0634 -5.4761 -1.3033 5.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4372 -123.0002 -115.3101 24.7292 4.2502 -5.0738

JOB |

Energies

Energy Value Units
SCF Done: -941.614928535 Eh
Zero-point correction 0.319274 Eh
Thermal correction to Energy 0.337397 Eh
Thermal correction to Enthalpy 0.338341 Eh
Thermal correction to Gibbs Free Energy 0.269983 Eh
Sum of electronic and zero-point Energies -941.295654 Eh
Sum of electronic and thermal Energies -941.277531 Eh
Sum of electronic and thermal Enthalpies -941.276587 Eh
Sum of electronic and thermal Free Energies -941.344946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0868 -5.1223 2.3131 5.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6276 -120.7203 -117.9393 -22.7913 9.1406 6.6383

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