GENERAL INFO

Title: 000268193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164587
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: -593.559854605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0506 2.5395 -1.0736 2.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0584 -78.2984 -73.5576 21.2195 -0.1031 -1.9933

JOB |

Energies

Energy Value Units
SCF Done: -593.559867065 Eh
Zero-point correction 0.226147 Eh
Thermal correction to Energy 0.240776 Eh
Thermal correction to Enthalpy 0.241720 Eh
Thermal correction to Gibbs Free Energy 0.179647 Eh
Sum of electronic and zero-point Energies -593.333720 Eh
Sum of electronic and thermal Energies -593.319091 Eh
Sum of electronic and thermal Enthalpies -593.318147 Eh
Sum of electronic and thermal Free Energies -593.380221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0476 2.3346 -1.4668 2.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5661 -79.3736 -72.8480 20.5932 -4.2416 -1.7118

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