GENERAL INFO

Title: 000233928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NO2
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: -439.895113654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4636 0.2390 -0.0777 3.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4056 -57.1988 -52.6441 -9.9144 1.4326 -0.6866

JOB |

Energies

Energy Value Units
SCF Done: -439.895124473 Eh
Zero-point correction 0.165615 Eh
Thermal correction to Energy 0.175504 Eh
Thermal correction to Enthalpy 0.176448 Eh
Thermal correction to Gibbs Free Energy 0.130971 Eh
Sum of electronic and zero-point Energies -439.729510 Eh
Sum of electronic and thermal Energies -439.719620 Eh
Sum of electronic and thermal Enthalpies -439.718676 Eh
Sum of electronic and thermal Free Energies -439.764154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4418 -0.4592 0.0520 3.4727

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4631 -58.5835 -52.5142 9.7689 -2.2215 -0.3046

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