GENERAL INFO

Title: 000299147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO2
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: -518.401859061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7897 -4.1922 1.5353 5.8560

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8761 -67.4319 -65.6375 9.6908 -3.8378 -0.3770

JOB |

Energies

Energy Value Units
SCF Done: -518.401828618 Eh
Zero-point correction 0.222133 Eh
Thermal correction to Energy 0.234299 Eh
Thermal correction to Enthalpy 0.235243 Eh
Thermal correction to Gibbs Free Energy 0.185018 Eh
Sum of electronic and zero-point Energies -518.179696 Eh
Sum of electronic and thermal Energies -518.167530 Eh
Sum of electronic and thermal Enthalpies -518.166586 Eh
Sum of electronic and thermal Free Energies -518.216810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7033 3.8978 -2.3203 5.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0779 -67.9246 -65.6990 -9.3335 5.8904 0.2178

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