GENERAL INFO

Title: 000108517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -961.102743527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7120 1.0033 0.5232 1.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8738 -137.4587 -131.1626 4.3781 1.0977 1.7157

JOB |

Energies

Energy Value Units
SCF Done: -961.102693606 Eh
Zero-point correction 0.416511 Eh
Thermal correction to Energy 0.438366 Eh
Thermal correction to Enthalpy 0.439310 Eh
Thermal correction to Gibbs Free Energy 0.363819 Eh
Sum of electronic and zero-point Energies -960.686182 Eh
Sum of electronic and thermal Energies -960.664328 Eh
Sum of electronic and thermal Enthalpies -960.663384 Eh
Sum of electronic and thermal Free Energies -960.738874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7623 -0.1809 -1.0835 1.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0559 -134.9774 -133.5574 -2.0302 -3.7249 -3.8812

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