GENERAL INFO

Title: 000058426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35364
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: -805.580044165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4923 1.7752 -0.1667 1.8497

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1415 -103.6060 -109.0924 -0.3340 -3.2941 3.1215

JOB |

Energies

Energy Value Units
SCF Done: -805.579998538 Eh
Zero-point correction 0.340529 Eh
Thermal correction to Energy 0.360225 Eh
Thermal correction to Enthalpy 0.361169 Eh
Thermal correction to Gibbs Free Energy 0.287760 Eh
Sum of electronic and zero-point Energies -805.239469 Eh
Sum of electronic and thermal Energies -805.219774 Eh
Sum of electronic and thermal Enthalpies -805.218830 Eh
Sum of electronic and thermal Free Energies -805.292239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5828 -1.6280 -0.6579 1.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8204 -102.8709 -109.8655 -0.4813 4.1038 -0.9384

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