GENERAL INFO

Title: 000292263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O
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: -802.969169105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3886 1.9893 0.9312 4.9076

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5488 -107.4678 -104.8152 -7.7353 4.4184 -6.4955

JOB |

Energies

Energy Value Units
SCF Done: -802.969054166 Eh
Zero-point correction 0.284161 Eh
Thermal correction to Energy 0.300127 Eh
Thermal correction to Enthalpy 0.301071 Eh
Thermal correction to Gibbs Free Energy 0.238585 Eh
Sum of electronic and zero-point Energies -802.684893 Eh
Sum of electronic and thermal Energies -802.668927 Eh
Sum of electronic and thermal Enthalpies -802.667983 Eh
Sum of electronic and thermal Free Energies -802.730469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6384 1.3788 -0.8167 4.9074

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7107 -106.4361 -104.0622 4.0230 3.9284 6.9227

Report data Creative Commons License
This HTML file Creative Commons License