GENERAL INFO

Title: 000291404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181899
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: -919.530168435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7669 7.6217 0.8732 8.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6483 -135.6698 -134.5139 -4.4238 2.0553 0.2130

JOB |

Energies

Energy Value Units
SCF Done: -919.530172987 Eh
Zero-point correction 0.341788 Eh
Thermal correction to Energy 0.362373 Eh
Thermal correction to Enthalpy 0.363317 Eh
Thermal correction to Gibbs Free Energy 0.287772 Eh
Sum of electronic and zero-point Energies -919.188385 Eh
Sum of electronic and thermal Energies -919.167800 Eh
Sum of electronic and thermal Enthalpies -919.166856 Eh
Sum of electronic and thermal Free Energies -919.242401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7157 -7.6379 -0.9481 8.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9654 -135.9806 -134.5529 6.0087 -1.8219 0.1301

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