GENERAL INFO

Title: 000234867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137886
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: -479.109108347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8825 -0.5868 1.1722 1.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7236 -53.1962 -65.4149 -2.5474 -3.2613 3.7921

JOB |

Energies

Energy Value Units
SCF Done: -479.109123066 Eh
Zero-point correction 0.191673 Eh
Thermal correction to Energy 0.203912 Eh
Thermal correction to Enthalpy 0.204856 Eh
Thermal correction to Gibbs Free Energy 0.153401 Eh
Sum of electronic and zero-point Energies -478.917450 Eh
Sum of electronic and thermal Energies -478.905211 Eh
Sum of electronic and thermal Enthalpies -478.904267 Eh
Sum of electronic and thermal Free Energies -478.955722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8502 -0.6603 -1.1567 1.5802

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6040 -53.6448 -65.1345 2.3116 -3.3597 -4.4759

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