GENERAL INFO

Title: 000277248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173988
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: -764.947271478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0642 -5.5872 0.4395 5.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4908 -105.1293 -107.8128 12.4031 -1.0265 -3.1501

JOB |

Energies

Energy Value Units
SCF Done: -764.947262271 Eh
Zero-point correction 0.280744 Eh
Thermal correction to Energy 0.294945 Eh
Thermal correction to Enthalpy 0.295889 Eh
Thermal correction to Gibbs Free Energy 0.239755 Eh
Sum of electronic and zero-point Energies -764.666519 Eh
Sum of electronic and thermal Energies -764.652317 Eh
Sum of electronic and thermal Enthalpies -764.651373 Eh
Sum of electronic and thermal Free Energies -764.707508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1294 -5.5824 -0.4828 5.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2373 -105.6894 -107.7471 -11.5922 -1.0899 3.2446

Report data Creative Commons License
This HTML file Creative Commons License