GENERAL INFO

Title: 000220497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133386
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: -518.375339935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0766 2.9434 0.4407 2.9772

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2616 -69.2015 -65.8045 -7.3851 -0.4606 -0.3276

JOB |

Energies

Energy Value Units
SCF Done: -518.375332518 Eh
Zero-point correction 0.224298 Eh
Thermal correction to Energy 0.236057 Eh
Thermal correction to Enthalpy 0.237001 Eh
Thermal correction to Gibbs Free Energy 0.185655 Eh
Sum of electronic and zero-point Energies -518.151035 Eh
Sum of electronic and thermal Energies -518.139275 Eh
Sum of electronic and thermal Enthalpies -518.138331 Eh
Sum of electronic and thermal Free Energies -518.189678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0061 -2.9514 0.3911 2.9772

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8976 -69.7644 -65.7738 -7.4122 0.2726 0.1847

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