GENERAL INFO

Title: 000236145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136646
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: -325.411166678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3330 0.1183 0.0009 1.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2841 -41.5394 -44.7809 -3.3861 0.0076 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -325.411165897 Eh
Zero-point correction 0.130829 Eh
Thermal correction to Energy 0.139583 Eh
Thermal correction to Enthalpy 0.140527 Eh
Thermal correction to Gibbs Free Energy 0.097659 Eh
Sum of electronic and zero-point Energies -325.280337 Eh
Sum of electronic and thermal Energies -325.271583 Eh
Sum of electronic and thermal Enthalpies -325.270639 Eh
Sum of electronic and thermal Free Energies -325.313507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3324 0.1245 0.0009 1.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2901 -41.5752 -44.7809 -3.3810 0.0019 -0.0001

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