GENERAL INFO

Title: 000249892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9NO
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: -325.454233584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3642 -3.6542 0.6436 4.3996

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4810 -44.4580 -41.5996 6.8906 -2.2022 1.3815

JOB |

Energies

Energy Value Units
SCF Done: -325.454228475 Eh
Zero-point correction 0.132693 Eh
Thermal correction to Energy 0.140959 Eh
Thermal correction to Enthalpy 0.141903 Eh
Thermal correction to Gibbs Free Energy 0.099535 Eh
Sum of electronic and zero-point Energies -325.321536 Eh
Sum of electronic and thermal Energies -325.313270 Eh
Sum of electronic and thermal Enthalpies -325.312326 Eh
Sum of electronic and thermal Free Energies -325.354694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4754 3.6365 0.0736 4.3997

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8985 -44.8739 -41.1552 -7.2133 0.6723 0.2871

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