GENERAL INFO

Title: 000124355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90845
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: -439.887011731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9681 -2.5564 0.4932 2.7777

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8967 -61.1924 -53.0091 1.8255 1.0529 1.7363

JOB |

Energies

Energy Value Units
SCF Done: -439.887020799 Eh
Zero-point correction 0.168226 Eh
Thermal correction to Energy 0.177653 Eh
Thermal correction to Enthalpy 0.178597 Eh
Thermal correction to Gibbs Free Energy 0.132298 Eh
Sum of electronic and zero-point Energies -439.718795 Eh
Sum of electronic and thermal Energies -439.709368 Eh
Sum of electronic and thermal Enthalpies -439.708424 Eh
Sum of electronic and thermal Free Energies -439.754723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9586 2.4509 -0.8887 2.7777

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8101 -60.7500 -53.8285 -1.9385 -0.6159 2.9677

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