GENERAL INFO

Title: 000247464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17NO3
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: -594.731673170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3426 -4.2383 2.1599 4.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2635 -81.2173 -77.7832 4.9913 -3.7004 8.0681

JOB |

Energies

Energy Value Units
SCF Done: -594.731668114 Eh
Zero-point correction 0.249376 Eh
Thermal correction to Energy 0.263911 Eh
Thermal correction to Enthalpy 0.264855 Eh
Thermal correction to Gibbs Free Energy 0.207390 Eh
Sum of electronic and zero-point Energies -594.482292 Eh
Sum of electronic and thermal Energies -594.467757 Eh
Sum of electronic and thermal Enthalpies -594.466813 Eh
Sum of electronic and thermal Free Energies -594.524278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9686 -4.6617 -0.2748 4.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0201 -84.3914 -71.6169 7.8902 -1.0087 2.8418

Report data Creative Commons License
This HTML file Creative Commons License