GENERAL INFO

Title: 000029193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -805.584794454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7061 -1.6237 1.9758 3.0742

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7331 -99.3693 -112.1267 -4.6621 8.4050 -3.3737

JOB |

Energies

Energy Value Units
SCF Done: -805.584754506 Eh
Zero-point correction 0.337167 Eh
Thermal correction to Energy 0.357275 Eh
Thermal correction to Enthalpy 0.358219 Eh
Thermal correction to Gibbs Free Energy 0.289178 Eh
Sum of electronic and zero-point Energies -805.247588 Eh
Sum of electronic and thermal Energies -805.227479 Eh
Sum of electronic and thermal Enthalpies -805.226535 Eh
Sum of electronic and thermal Free Energies -805.295576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2934 -0.8564 1.8599 3.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2788 -101.8935 -113.4286 -1.6545 7.3524 -0.9486

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