GENERAL INFO

Title: 000244666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149057
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: -594.732590828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1404 -1.0317 -1.7911 2.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1936 -79.3424 -73.9957 -7.8853 -0.6748 1.5638

JOB |

Energies

Energy Value Units
SCF Done: -594.732545055 Eh
Zero-point correction 0.249154 Eh
Thermal correction to Energy 0.264224 Eh
Thermal correction to Enthalpy 0.265168 Eh
Thermal correction to Gibbs Free Energy 0.204316 Eh
Sum of electronic and zero-point Energies -594.483391 Eh
Sum of electronic and thermal Energies -594.468321 Eh
Sum of electronic and thermal Enthalpies -594.467377 Eh
Sum of electronic and thermal Free Energies -594.528229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1315 -1.5892 -1.3292 2.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7939 -77.4308 -75.7281 -7.9641 2.1624 2.6350

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