GENERAL INFO

Title: 000233916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H9NO
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: -287.383949032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1966 -0.3954 -1.4855 2.6811

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8425 -37.6063 -34.5942 0.9188 3.0604 -0.2257

JOB |

Energies

Energy Value Units
SCF Done: -287.383946049 Eh
Zero-point correction 0.127449 Eh
Thermal correction to Energy 0.135065 Eh
Thermal correction to Enthalpy 0.136009 Eh
Thermal correction to Gibbs Free Energy 0.096197 Eh
Sum of electronic and zero-point Energies -287.256497 Eh
Sum of electronic and thermal Energies -287.248881 Eh
Sum of electronic and thermal Enthalpies -287.247937 Eh
Sum of electronic and thermal Free Energies -287.287749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1634 0.4044 -1.5313 2.6811

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4851 -37.6598 -34.8158 0.9467 -3.1726 0.4813

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