GENERAL INFO

Title: 000142509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 1 O 1
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: -326.609826760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5293 -2.7689 -0.0017 3.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8336 -45.3501 -44.0201 -4.7386 0.0061 -0.0120

JOB |

Energies

Energy Value Units
SCF Done: -326.609828461 Eh
Zero-point correction 0.153797 Eh
Thermal correction to Energy 0.161614 Eh
Thermal correction to Enthalpy 0.162559 Eh
Thermal correction to Gibbs Free Energy 0.122759 Eh
Sum of electronic and zero-point Energies -326.456032 Eh
Sum of electronic and thermal Energies -326.448214 Eh
Sum of electronic and thermal Enthalpies -326.447270 Eh
Sum of electronic and thermal Free Energies -326.487070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4482 -2.8408 -0.0004 3.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7363 -45.6975 -44.0201 4.8496 0.0004 0.0006

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