GENERAL INFO

Title: 000257788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161582
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: -479.125680933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8957 -0.4078 -0.9342 2.1523

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4936 -60.7433 -63.1670 0.6085 5.3330 1.0379

JOB |

Energies

Energy Value Units
SCF Done: -479.125733827 Eh
Zero-point correction 0.197079 Eh
Thermal correction to Energy 0.207241 Eh
Thermal correction to Enthalpy 0.208185 Eh
Thermal correction to Gibbs Free Energy 0.160861 Eh
Sum of electronic and zero-point Energies -478.928655 Eh
Sum of electronic and thermal Energies -478.918493 Eh
Sum of electronic and thermal Enthalpies -478.917548 Eh
Sum of electronic and thermal Free Energies -478.964873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8822 0.1300 1.0356 2.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4715 -61.5255 -62.5660 0.8704 -5.2998 1.4624

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