GENERAL INFO

Title: 000246753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151463
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: -325.461667425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4372 0.5583 0.5403 1.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2907 -49.2072 -42.9535 -4.9962 -4.7865 -5.4289

JOB |

Energies

Energy Value Units
SCF Done: -325.461679969 Eh
Zero-point correction 0.131661 Eh
Thermal correction to Energy 0.140161 Eh
Thermal correction to Enthalpy 0.141105 Eh
Thermal correction to Gibbs Free Energy 0.098044 Eh
Sum of electronic and zero-point Energies -325.330019 Eh
Sum of electronic and thermal Energies -325.321519 Eh
Sum of electronic and thermal Enthalpies -325.320575 Eh
Sum of electronic and thermal Free Energies -325.363636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4863 0.5400 0.4101 1.6337

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0920 -50.0713 -40.7428 -7.2588 -3.1361 -2.1356

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