GENERAL INFO

Title: 000068937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42956
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: -805.596878792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3839 0.2403 4.5733 5.1629

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2182 -103.2586 -113.4222 -2.2083 6.4877 3.3249

JOB |

Energies

Energy Value Units
SCF Done: -805.596876395 Eh
Zero-point correction 0.339806 Eh
Thermal correction to Energy 0.358967 Eh
Thermal correction to Enthalpy 0.359911 Eh
Thermal correction to Gibbs Free Energy 0.290924 Eh
Sum of electronic and zero-point Energies -805.257070 Eh
Sum of electronic and thermal Energies -805.237910 Eh
Sum of electronic and thermal Enthalpies -805.236965 Eh
Sum of electronic and thermal Free Energies -805.305953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8321 0.9794 4.7262 5.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6585 -105.9056 -109.6665 -3.2526 -4.1193 -6.0895

Report data Creative Commons License
This HTML file Creative Commons License