GENERAL INFO

Title: 000249870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152994
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: -521.638095685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7879 -0.9097 -0.4437 1.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6357 -68.5330 -77.4480 1.1164 0.6111 -0.3425

JOB |

Energies

Energy Value Units
SCF Done: -521.638123399 Eh
Zero-point correction 0.270718 Eh
Thermal correction to Energy 0.285536 Eh
Thermal correction to Enthalpy 0.286480 Eh
Thermal correction to Gibbs Free Energy 0.228990 Eh
Sum of electronic and zero-point Energies -521.367405 Eh
Sum of electronic and thermal Energies -521.352587 Eh
Sum of electronic and thermal Enthalpies -521.351643 Eh
Sum of electronic and thermal Free Energies -521.409133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6032 1.1111 -0.2168 1.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7379 -68.8524 -76.8773 0.6983 -0.6853 2.2892

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