GENERAL INFO

Title: 000200621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -768.492481627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3148 -1.0493 -3.9923 4.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3713 -105.8276 -110.5393 -0.3740 -1.0340 -9.4219

JOB |

Energies

Energy Value Units
SCF Done: -768.492520477 Eh
Zero-point correction 0.344662 Eh
Thermal correction to Energy 0.362198 Eh
Thermal correction to Enthalpy 0.363142 Eh
Thermal correction to Gibbs Free Energy 0.296724 Eh
Sum of electronic and zero-point Energies -768.147859 Eh
Sum of electronic and thermal Energies -768.130323 Eh
Sum of electronic and thermal Enthalpies -768.129379 Eh
Sum of electronic and thermal Free Energies -768.195797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4249 0.6990 -4.0583 4.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2006 -104.1593 -112.5271 -0.2049 1.4597 8.7988

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