GENERAL INFO

Title: 000254200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157570
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: -519.531461336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3931 0.7012 -0.5312 0.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0075 -62.4135 -69.3558 1.0867 4.0150 6.5359

JOB |

Energies

Energy Value Units
SCF Done: -519.531435935 Eh
Zero-point correction 0.245303 Eh
Thermal correction to Energy 0.258391 Eh
Thermal correction to Enthalpy 0.259335 Eh
Thermal correction to Gibbs Free Energy 0.204475 Eh
Sum of electronic and zero-point Energies -519.286133 Eh
Sum of electronic and thermal Energies -519.273045 Eh
Sum of electronic and thermal Enthalpies -519.272101 Eh
Sum of electronic and thermal Free Energies -519.326961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4617 -0.7247 0.4356 0.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4306 -63.7229 -68.5486 -0.0942 -4.6008 7.2686

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