GENERAL INFO

Title: 000220270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133583
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: -519.590666875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4528 0.4077 -2.7890 5.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2182 -69.4635 -67.1311 0.9100 -4.1339 0.9405

JOB |

Energies

Energy Value Units
SCF Done: -519.590706065 Eh
Zero-point correction 0.244011 Eh
Thermal correction to Energy 0.257976 Eh
Thermal correction to Enthalpy 0.258920 Eh
Thermal correction to Gibbs Free Energy 0.200642 Eh
Sum of electronic and zero-point Energies -519.346695 Eh
Sum of electronic and thermal Energies -519.332730 Eh
Sum of electronic and thermal Enthalpies -519.331786 Eh
Sum of electronic and thermal Free Energies -519.390065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4567 0.6330 2.7403 5.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6202 -69.7117 -66.9663 -1.7527 -4.0971 -1.0607

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