GENERAL INFO

Title: 000050744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32713
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: -805.594323865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1784 -3.2297 1.1937 4.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4301 -110.3046 -112.0455 -10.0299 -0.9175 0.0653

JOB |

Energies

Energy Value Units
SCF Done: -805.594247713 Eh
Zero-point correction 0.337971 Eh
Thermal correction to Energy 0.358275 Eh
Thermal correction to Enthalpy 0.359219 Eh
Thermal correction to Gibbs Free Energy 0.287462 Eh
Sum of electronic and zero-point Energies -805.256276 Eh
Sum of electronic and thermal Energies -805.235972 Eh
Sum of electronic and thermal Enthalpies -805.235028 Eh
Sum of electronic and thermal Free Energies -805.306786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2576 2.9845 1.6117 4.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7460 -110.9491 -112.1281 -9.3597 -1.2825 0.1733

Report data Creative Commons License
This HTML file Creative Commons License