GENERAL INFO

Title: 000010319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 F 1 N 1 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: -967.201961729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3618 -0.9782 -1.8373 3.1481

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3622 -126.4831 -129.6489 1.8303 4.6170 0.0687

JOB |

Energies

Energy Value Units
SCF Done: -967.201973688 Eh
Zero-point correction 0.398314 Eh
Thermal correction to Energy 0.422116 Eh
Thermal correction to Enthalpy 0.423060 Eh
Thermal correction to Gibbs Free Energy 0.339850 Eh
Sum of electronic and zero-point Energies -966.803660 Eh
Sum of electronic and thermal Energies -966.779857 Eh
Sum of electronic and thermal Enthalpies -966.778913 Eh
Sum of electronic and thermal Free Energies -966.862124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3677 0.8959 -1.8709 3.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4588 -126.5655 -129.6722 1.5294 -4.1790 -0.0489

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