GENERAL INFO

Title: 000284957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13NO2
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: -479.155243094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5021 4.6857 0.8701 6.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7971 -66.9862 -60.2105 -9.7955 -1.6196 -1.4893

JOB |

Energies

Energy Value Units
SCF Done: -479.155240048 Eh
Zero-point correction 0.194868 Eh
Thermal correction to Energy 0.205589 Eh
Thermal correction to Enthalpy 0.206533 Eh
Thermal correction to Gibbs Free Energy 0.159362 Eh
Sum of electronic and zero-point Energies -478.960372 Eh
Sum of electronic and thermal Energies -478.949651 Eh
Sum of electronic and thermal Enthalpies -478.948707 Eh
Sum of electronic and thermal Free Energies -478.995878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8934 -5.2686 0.2614 6.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7146 -70.2014 -59.9089 -9.4668 0.5100 0.2568

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