GENERAL INFO

Title: 000278174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O
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: -920.726781721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7685 3.0568 -2.9900 4.6273

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2438 -131.6480 -129.9041 15.3407 -8.1570 11.5680

JOB |

Energies

Energy Value Units
SCF Done: -920.726792188 Eh
Zero-point correction 0.371450 Eh
Thermal correction to Energy 0.389078 Eh
Thermal correction to Enthalpy 0.390022 Eh
Thermal correction to Gibbs Free Energy 0.326209 Eh
Sum of electronic and zero-point Energies -920.355342 Eh
Sum of electronic and thermal Energies -920.337714 Eh
Sum of electronic and thermal Enthalpies -920.336770 Eh
Sum of electronic and thermal Free Energies -920.400584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7817 2.9763 -3.0626 4.6273

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5854 -131.3053 -130.5348 14.6943 -8.1049 11.7335

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