GENERAL INFO

Title: 000232926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135778
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: -921.897401009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6636 -0.2437 0.2682 4.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9247 -125.4236 -131.3535 11.9531 1.1957 7.7787

JOB |

Energies

Energy Value Units
SCF Done: -921.897399225 Eh
Zero-point correction 0.383647 Eh
Thermal correction to Energy 0.407050 Eh
Thermal correction to Enthalpy 0.407994 Eh
Thermal correction to Gibbs Free Energy 0.328478 Eh
Sum of electronic and zero-point Energies -921.513753 Eh
Sum of electronic and thermal Energies -921.490349 Eh
Sum of electronic and thermal Enthalpies -921.489405 Eh
Sum of electronic and thermal Free Energies -921.568921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6604 0.1587 -0.3598 4.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6553 -120.8283 -136.1704 -10.9612 3.4861 3.0396

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