GENERAL INFO

Title: 000280742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O
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: -842.174063125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1413 -1.6033 -0.1692 5.3882

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8998 -105.7864 -119.8072 -0.6034 0.0235 2.4254

JOB |

Energies

Energy Value Units
SCF Done: -842.173983148 Eh
Zero-point correction 0.312565 Eh
Thermal correction to Energy 0.328631 Eh
Thermal correction to Enthalpy 0.329575 Eh
Thermal correction to Gibbs Free Energy 0.268635 Eh
Sum of electronic and zero-point Energies -841.861418 Eh
Sum of electronic and thermal Energies -841.845352 Eh
Sum of electronic and thermal Enthalpies -841.844408 Eh
Sum of electronic and thermal Free Energies -841.905348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2324 1.2212 -0.4039 5.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5770 -107.4080 -118.1671 -0.2445 0.0206 -5.1167

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