GENERAL INFO

Title: 000298315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17NO6
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: -820.152099834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5193 2.1487 3.8502 5.6416

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5980 -85.5434 -96.3307 2.8013 -16.9241 5.7810

JOB |

Energies

Energy Value Units
SCF Done: -820.152088607 Eh
Zero-point correction 0.261150 Eh
Thermal correction to Energy 0.278981 Eh
Thermal correction to Enthalpy 0.279926 Eh
Thermal correction to Gibbs Free Energy 0.213626 Eh
Sum of electronic and zero-point Energies -819.890939 Eh
Sum of electronic and thermal Energies -819.873107 Eh
Sum of electronic and thermal Enthalpies -819.872163 Eh
Sum of electronic and thermal Free Energies -819.938463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4870 3.8967 -2.1176 5.6416

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7604 -95.5054 -85.4672 -17.0660 -1.5271 -4.8165

Report data Creative Commons License
This HTML file Creative Commons License