GENERAL INFO

Title: 000229872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NO
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: -676.332309331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0654 -1.6172 -0.5661 2.0177

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7463 -98.5599 -97.7976 2.1069 -0.1631 -2.9309

JOB |

Energies

Energy Value Units
SCF Done: -676.332328328 Eh
Zero-point correction 0.340718 Eh
Thermal correction to Energy 0.358892 Eh
Thermal correction to Enthalpy 0.359837 Eh
Thermal correction to Gibbs Free Energy 0.293960 Eh
Sum of electronic and zero-point Energies -675.991610 Eh
Sum of electronic and thermal Energies -675.973436 Eh
Sum of electronic and thermal Enthalpies -675.972492 Eh
Sum of electronic and thermal Free Energies -676.038368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0228 -1.5160 -0.8522 2.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2111 -97.5536 -98.7806 1.6471 -0.1274 -2.8631

Report data Creative Commons License
This HTML file Creative Commons License