GENERAL INFO

Title: 000289284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N2O
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: -919.541624817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1678 4.2853 -1.5131 4.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7107 -129.4252 -131.1063 20.9354 -2.0592 6.6400

JOB |

Energies

Energy Value Units
SCF Done: -919.541630344 Eh
Zero-point correction 0.349196 Eh
Thermal correction to Energy 0.366762 Eh
Thermal correction to Enthalpy 0.367706 Eh
Thermal correction to Gibbs Free Energy 0.304071 Eh
Sum of electronic and zero-point Energies -919.192435 Eh
Sum of electronic and thermal Energies -919.174868 Eh
Sum of electronic and thermal Enthalpies -919.173924 Eh
Sum of electronic and thermal Free Energies -919.237559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1448 -4.3086 1.4636 4.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1910 -129.9728 -130.9423 -20.4266 1.5847 6.6911

Report data Creative Commons License
This HTML file Creative Commons License