GENERAL INFO

Title: 000294696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186030
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: -593.483186328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2306 1.4725 0.0304 2.6730

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8035 -77.2364 -71.1170 -4.8433 -2.3198 -0.2311

JOB |

Energies

Energy Value Units
SCF Done: -593.483231670 Eh
Zero-point correction 0.225634 Eh
Thermal correction to Energy 0.239218 Eh
Thermal correction to Enthalpy 0.240162 Eh
Thermal correction to Gibbs Free Energy 0.184421 Eh
Sum of electronic and zero-point Energies -593.257598 Eh
Sum of electronic and thermal Energies -593.244014 Eh
Sum of electronic and thermal Enthalpies -593.243070 Eh
Sum of electronic and thermal Free Energies -593.298811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4963 0.9216 -0.2535 2.6731

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7864 -74.3625 -71.2631 -5.9242 -0.9741 1.2701

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