GENERAL INFO

Title: 000245864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152115
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: -925.469543349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1610 2.0746 0.2097 3.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6277 -125.4622 -142.5078 4.0124 4.3574 3.9408

JOB |

Energies

Energy Value Units
SCF Done: -925.469408929 Eh
Zero-point correction 0.458332 Eh
Thermal correction to Energy 0.480045 Eh
Thermal correction to Enthalpy 0.480989 Eh
Thermal correction to Gibbs Free Energy 0.406584 Eh
Sum of electronic and zero-point Energies -925.011077 Eh
Sum of electronic and thermal Energies -924.989364 Eh
Sum of electronic and thermal Enthalpies -924.988420 Eh
Sum of electronic and thermal Free Energies -925.062825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8756 -2.0049 -1.4312 3.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3691 -132.8754 -136.9531 -2.4949 -5.9094 8.3638

Report data Creative Commons License
This HTML file Creative Commons License