GENERAL INFO

Title: 000215669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O
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: -959.999592821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2261 2.3725 -3.6751 4.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3451 -125.3967 -147.7811 5.0606 6.0361 -0.4018

JOB |

Energies

Energy Value Units
SCF Done: -959.999627539 Eh
Zero-point correction 0.398480 Eh
Thermal correction to Energy 0.418318 Eh
Thermal correction to Enthalpy 0.419262 Eh
Thermal correction to Gibbs Free Energy 0.349459 Eh
Sum of electronic and zero-point Energies -959.601148 Eh
Sum of electronic and thermal Energies -959.581310 Eh
Sum of electronic and thermal Enthalpies -959.580366 Eh
Sum of electronic and thermal Free Energies -959.650169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1806 -2.3882 -3.6921 4.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0615 -126.4155 -148.2355 5.5400 -5.3852 0.4581

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