GENERAL INFO

Title: 000216050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO
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: -521.626369816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8129 -1.2711 0.8959 1.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1635 -76.0108 -69.6548 -4.7631 3.6760 3.6368

JOB |

Energies

Energy Value Units
SCF Done: -521.626357925 Eh
Zero-point correction 0.268825 Eh
Thermal correction to Energy 0.284622 Eh
Thermal correction to Enthalpy 0.285566 Eh
Thermal correction to Gibbs Free Energy 0.225385 Eh
Sum of electronic and zero-point Energies -521.357533 Eh
Sum of electronic and thermal Energies -521.341736 Eh
Sum of electronic and thermal Enthalpies -521.340792 Eh
Sum of electronic and thermal Free Energies -521.400973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8071 -1.0348 -1.1650 1.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2691 -74.0750 -71.7094 3.8363 4.9319 -4.6633

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