GENERAL INFO

Title: 000026902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 F 1 N 2 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: -868.840998093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8320 -1.8240 -1.4383 2.4673

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5870 -120.5778 -108.4091 9.9370 -2.3181 2.6572

JOB |

Energies

Energy Value Units
SCF Done: -868.840992794 Eh
Zero-point correction 0.354920 Eh
Thermal correction to Energy 0.375693 Eh
Thermal correction to Enthalpy 0.376637 Eh
Thermal correction to Gibbs Free Energy 0.305879 Eh
Sum of electronic and zero-point Energies -868.486072 Eh
Sum of electronic and thermal Energies -868.465300 Eh
Sum of electronic and thermal Enthalpies -868.464356 Eh
Sum of electronic and thermal Free Energies -868.535113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8529 -1.8091 -1.4448 2.4673

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3853 -120.9461 -108.4317 9.7346 -2.6206 2.8380

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