GENERAL INFO

Title: 000118852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 1 O 2
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: -439.809312471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6151 3.3512 -1.0396 3.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4906 -55.8782 -54.0641 -18.0101 -0.5778 1.6488

JOB |

Energies

Energy Value Units
SCF Done: -439.809305143 Eh
Zero-point correction 0.164127 Eh
Thermal correction to Energy 0.175342 Eh
Thermal correction to Enthalpy 0.176286 Eh
Thermal correction to Gibbs Free Energy 0.125009 Eh
Sum of electronic and zero-point Energies -439.645178 Eh
Sum of electronic and thermal Energies -439.633963 Eh
Sum of electronic and thermal Enthalpies -439.633019 Eh
Sum of electronic and thermal Free Energies -439.684296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4698 -3.4368 0.9733 3.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3685 -57.9687 -54.0230 18.6602 0.7342 1.3856

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