GENERAL INFO

Title: 000033722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -325.463385601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6452 0.1249 -1.6279 3.9942

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5554 -37.6765 -43.0641 0.9281 0.7371 -0.9409

JOB |

Energies

Energy Value Units
SCF Done: -325.463377189 Eh
Zero-point correction 0.135924 Eh
Thermal correction to Energy 0.142582 Eh
Thermal correction to Enthalpy 0.143526 Eh
Thermal correction to Gibbs Free Energy 0.105324 Eh
Sum of electronic and zero-point Energies -325.327453 Eh
Sum of electronic and thermal Energies -325.320795 Eh
Sum of electronic and thermal Enthalpies -325.319851 Eh
Sum of electronic and thermal Free Energies -325.358053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6180 -0.2515 1.6737 3.9943

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9374 -37.5930 -43.2792 -0.6194 -1.1087 -0.7605

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