GENERAL INFO

Title: 000038676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24768
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: -439.833626652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2357 2.8518 0.7639 2.9617

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7493 -64.2440 -52.9371 -6.2546 -2.1928 -0.4377

JOB |

Energies

Energy Value Units
SCF Done: -439.833663214 Eh
Zero-point correction 0.166627 Eh
Thermal correction to Energy 0.176378 Eh
Thermal correction to Enthalpy 0.177322 Eh
Thermal correction to Gibbs Free Energy 0.131033 Eh
Sum of electronic and zero-point Energies -439.667036 Eh
Sum of electronic and thermal Energies -439.657285 Eh
Sum of electronic and thermal Enthalpies -439.656341 Eh
Sum of electronic and thermal Free Energies -439.702630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2214 -2.9507 0.1296 2.9618

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7912 -64.0037 -53.2761 -6.8445 0.8478 -1.9708

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