GENERAL INFO

Title: 000271834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O2
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: -881.706576401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7419 1.2104 0.6103 2.2072

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5967 -114.2966 -121.2175 -6.7267 -3.5105 1.8834

JOB |

Energies

Energy Value Units
SCF Done: -881.706618444 Eh
Zero-point correction 0.351583 Eh
Thermal correction to Energy 0.372425 Eh
Thermal correction to Enthalpy 0.373369 Eh
Thermal correction to Gibbs Free Energy 0.299897 Eh
Sum of electronic and zero-point Energies -881.355036 Eh
Sum of electronic and thermal Energies -881.334193 Eh
Sum of electronic and thermal Enthalpies -881.333249 Eh
Sum of electronic and thermal Free Energies -881.406721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8478 1.0929 0.5124 2.2072

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6507 -114.9115 -121.6475 -5.9609 -2.5622 1.0861

Report data Creative Commons License
This HTML file Creative Commons License