GENERAL INFO

Title: 000269066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O
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: -764.947647206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8829 -3.0625 -2.1144 4.1707

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8890 -105.4547 -106.6237 4.4600 -1.1657 6.5068

JOB |

Energies

Energy Value Units
SCF Done: -764.947631188 Eh
Zero-point correction 0.275426 Eh
Thermal correction to Energy 0.292513 Eh
Thermal correction to Enthalpy 0.293457 Eh
Thermal correction to Gibbs Free Energy 0.230264 Eh
Sum of electronic and zero-point Energies -764.672205 Eh
Sum of electronic and thermal Energies -764.655118 Eh
Sum of electronic and thermal Enthalpies -764.654174 Eh
Sum of electronic and thermal Free Energies -764.717367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8355 3.7389 -0.2177 4.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9007 -99.5868 -112.7309 -2.8328 1.0795 1.8991

Report data Creative Commons License
This HTML file Creative Commons License