GENERAL INFO

Title: 000280110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174904
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: -764.876902169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4775 -1.2783 2.8238 3.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8515 -108.5853 -116.7239 3.4876 0.9533 -15.6382

JOB |

Energies

Energy Value Units
SCF Done: -764.876902411 Eh
Zero-point correction 0.273513 Eh
Thermal correction to Energy 0.290479 Eh
Thermal correction to Enthalpy 0.291423 Eh
Thermal correction to Gibbs Free Energy 0.228074 Eh
Sum of electronic and zero-point Energies -764.603389 Eh
Sum of electronic and thermal Energies -764.586423 Eh
Sum of electronic and thermal Enthalpies -764.585479 Eh
Sum of electronic and thermal Free Energies -764.648829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5433 1.2950 -2.8041 3.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8155 -107.9754 -116.5160 -3.3257 -1.1900 -15.9590

Report data Creative Commons License
This HTML file Creative Commons License