GENERAL INFO

Title: 000297422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H30N2O
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: -925.452475231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1626 0.7784 -0.5735 2.3689

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2022 -131.1049 -125.1167 3.1310 13.5448 -1.5732

JOB |

Energies

Energy Value Units
SCF Done: -925.452453338 Eh
Zero-point correction 0.456980 Eh
Thermal correction to Energy 0.478710 Eh
Thermal correction to Enthalpy 0.479654 Eh
Thermal correction to Gibbs Free Energy 0.404609 Eh
Sum of electronic and zero-point Energies -924.995473 Eh
Sum of electronic and thermal Energies -924.973744 Eh
Sum of electronic and thermal Enthalpies -924.972800 Eh
Sum of electronic and thermal Free Energies -925.047844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1705 0.5959 0.7390 2.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9602 -131.5253 -124.4125 -6.5513 12.1517 -0.4204

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