GENERAL INFO

Title: 000258883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160692
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: -921.885375039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2506 1.3414 -2.0070 2.7187

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9995 -126.9441 -134.4486 -5.5734 8.4488 5.9111

JOB |

Energies

Energy Value Units
SCF Done: -921.885406427 Eh
Zero-point correction 0.389315 Eh
Thermal correction to Energy 0.409874 Eh
Thermal correction to Enthalpy 0.410819 Eh
Thermal correction to Gibbs Free Energy 0.335938 Eh
Sum of electronic and zero-point Energies -921.496092 Eh
Sum of electronic and thermal Energies -921.475532 Eh
Sum of electronic and thermal Enthalpies -921.474588 Eh
Sum of electronic and thermal Free Energies -921.549468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2494 0.7882 -2.2830 2.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9509 -124.3119 -137.0967 -2.8338 9.5977 3.1869

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