GENERAL INFO

Title: 000219165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17NO2
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: -519.555075922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0073 1.3622 -0.1587 1.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5742 -71.8811 -69.4401 -3.8326 -3.0312 -2.4675

JOB |

Energies

Energy Value Units
SCF Done: -519.555072221 Eh
Zero-point correction 0.242641 Eh
Thermal correction to Energy 0.256993 Eh
Thermal correction to Enthalpy 0.257937 Eh
Thermal correction to Gibbs Free Energy 0.199465 Eh
Sum of electronic and zero-point Energies -519.312431 Eh
Sum of electronic and thermal Energies -519.298079 Eh
Sum of electronic and thermal Enthalpies -519.297135 Eh
Sum of electronic and thermal Free Energies -519.355608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0134 -1.3639 0.1421 1.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5678 -71.7012 -69.6121 3.9792 2.8870 -2.5158

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