GENERAL INFO

Title: 000283333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NO
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: -483.632219469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2383 -1.0033 0.0981 1.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0741 -66.0723 -71.1627 1.3486 -0.4251 -0.1714

JOB |

Energies

Energy Value Units
SCF Done: -483.632250514 Eh
Zero-point correction 0.265476 Eh
Thermal correction to Energy 0.279907 Eh
Thermal correction to Enthalpy 0.280851 Eh
Thermal correction to Gibbs Free Energy 0.223813 Eh
Sum of electronic and zero-point Energies -483.366774 Eh
Sum of electronic and thermal Energies -483.352344 Eh
Sum of electronic and thermal Enthalpies -483.351400 Eh
Sum of electronic and thermal Free Energies -483.408437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2503 -1.0032 0.0629 1.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0220 -66.2001 -71.1872 1.3965 -0.3583 0.0175

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