GENERAL INFO

Title: 000294555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O2
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: -763.957832456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4858 3.8093 2.0572 5.5582

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1623 -101.4693 -103.4152 -3.8502 4.8910 -4.2061

JOB |

Energies

Energy Value Units
SCF Done: -763.957830891 Eh
Zero-point correction 0.266909 Eh
Thermal correction to Energy 0.283804 Eh
Thermal correction to Enthalpy 0.284749 Eh
Thermal correction to Gibbs Free Energy 0.220140 Eh
Sum of electronic and zero-point Energies -763.690922 Eh
Sum of electronic and thermal Energies -763.674027 Eh
Sum of electronic and thermal Enthalpies -763.673082 Eh
Sum of electronic and thermal Free Energies -763.737690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5879 -3.6333 -2.1955 5.5582

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0202 -101.6717 -104.5291 5.4336 -3.1586 -4.3821

Report data Creative Commons License
This HTML file Creative Commons License