GENERAL INFO

Title: 000215668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N2O
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: -921.947342254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3941 -0.1912 -3.3476 4.1200

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7472 -117.6713 -139.8377 -2.3626 -4.3991 -7.5052

JOB |

Energies

Energy Value Units
SCF Done: -921.947377820 Eh
Zero-point correction 0.389670 Eh
Thermal correction to Energy 0.410544 Eh
Thermal correction to Enthalpy 0.411489 Eh
Thermal correction to Gibbs Free Energy 0.338631 Eh
Sum of electronic and zero-point Energies -921.557708 Eh
Sum of electronic and thermal Energies -921.536833 Eh
Sum of electronic and thermal Enthalpies -921.535889 Eh
Sum of electronic and thermal Free Energies -921.608747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3375 0.5016 -3.3544 4.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0350 -116.6492 -140.7363 0.6400 5.0394 5.6122

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