GENERAL INFO

Title: 000252562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159124
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: -519.570482106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1186 -2.2734 -4.4522 5.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9742 -67.6425 -71.2564 1.5400 -2.5853 -1.7998

JOB |

Energies

Energy Value Units
SCF Done: -519.570496880 Eh
Zero-point correction 0.244158 Eh
Thermal correction to Energy 0.258327 Eh
Thermal correction to Enthalpy 0.259272 Eh
Thermal correction to Gibbs Free Energy 0.200572 Eh
Sum of electronic and zero-point Energies -519.326339 Eh
Sum of electronic and thermal Energies -519.312169 Eh
Sum of electronic and thermal Enthalpies -519.311225 Eh
Sum of electronic and thermal Free Energies -519.369925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2405 3.5541 3.4747 5.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9848 -69.7107 -69.6292 -0.9551 2.7772 -2.7243

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