GENERAL INFO

Title: 000003010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 N 2 O 1
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: -925.493118791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5267 -0.2929 1.3757 2.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7415 -116.6848 -141.9173 -1.5197 -9.5603 5.8231

JOB |

Energies

Energy Value Units
SCF Done: -925.493163912 Eh
Zero-point correction 0.453365 Eh
Thermal correction to Energy 0.478506 Eh
Thermal correction to Enthalpy 0.479450 Eh
Thermal correction to Gibbs Free Energy 0.395117 Eh
Sum of electronic and zero-point Energies -925.039799 Eh
Sum of electronic and thermal Energies -925.014658 Eh
Sum of electronic and thermal Enthalpies -925.013714 Eh
Sum of electronic and thermal Free Energies -925.098047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5317 0.2035 -1.3830 2.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4002 -116.1716 -142.3732 2.1696 9.9394 4.3888

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