GENERAL INFO

Title: 000004498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4895
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: -439.884481083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2045 -0.8686 0.1871 1.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2249 -54.5041 -56.7832 5.7623 3.7003 -2.3432

JOB |

Energies

Energy Value Units
SCF Done: -439.884473895 Eh
Zero-point correction 0.169165 Eh
Thermal correction to Energy 0.177887 Eh
Thermal correction to Enthalpy 0.178831 Eh
Thermal correction to Gibbs Free Energy 0.134933 Eh
Sum of electronic and zero-point Energies -439.715309 Eh
Sum of electronic and thermal Energies -439.706587 Eh
Sum of electronic and thermal Enthalpies -439.705643 Eh
Sum of electronic and thermal Free Energies -439.749541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2017 0.8772 0.1627 1.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9345 -54.6469 -56.9272 5.6812 -3.4226 2.5605

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