GENERAL INFO

Title: 000287747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H34N2O
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: -965.893320464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4368 -0.5177 2.4511 2.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6523 -140.9618 -142.5315 -7.2225 -0.6092 -0.3882

JOB |

Energies

Energy Value Units
SCF Done: -965.893367299 Eh
Zero-point correction 0.505409 Eh
Thermal correction to Energy 0.529695 Eh
Thermal correction to Enthalpy 0.530639 Eh
Thermal correction to Gibbs Free Energy 0.452664 Eh
Sum of electronic and zero-point Energies -965.387959 Eh
Sum of electronic and thermal Energies -965.363673 Eh
Sum of electronic and thermal Enthalpies -965.362729 Eh
Sum of electronic and thermal Free Energies -965.440703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4455 -0.3553 2.4739 2.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9338 -140.8540 -142.4527 -7.4740 -0.3277 -0.5843

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