GENERAL INFO

Title: 000243096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O
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: -650.766675654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6914 -2.7613 -2.0603 3.5139

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1472 -92.4581 -85.2244 9.4683 1.3419 -0.2537

JOB |

Energies

Energy Value Units
SCF Done: -650.766644210 Eh
Zero-point correction 0.260813 Eh
Thermal correction to Energy 0.273872 Eh
Thermal correction to Enthalpy 0.274817 Eh
Thermal correction to Gibbs Free Energy 0.220961 Eh
Sum of electronic and zero-point Energies -650.505831 Eh
Sum of electronic and thermal Energies -650.492772 Eh
Sum of electronic and thermal Enthalpies -650.491828 Eh
Sum of electronic and thermal Free Energies -650.545683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9373 -1.9952 -2.7372 3.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4595 -88.6259 -86.4312 8.0496 3.7550 -1.6674

Report data Creative Commons License
This HTML file Creative Commons License