GENERAL INFO

Title: 000233806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO3
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: -593.561037596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6024 -1.6193 -3.5447 3.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0068 -69.6115 -69.8771 2.7121 2.3267 2.7199

JOB |

Energies

Energy Value Units
SCF Done: -593.561093148 Eh
Zero-point correction 0.224554 Eh
Thermal correction to Energy 0.238308 Eh
Thermal correction to Enthalpy 0.239253 Eh
Thermal correction to Gibbs Free Energy 0.184055 Eh
Sum of electronic and zero-point Energies -593.336540 Eh
Sum of electronic and thermal Energies -593.322785 Eh
Sum of electronic and thermal Enthalpies -593.321841 Eh
Sum of electronic and thermal Free Energies -593.377038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2251 -1.8232 -3.4892 3.9432

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6914 -70.4747 -70.4514 4.5278 2.8867 2.2363

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