GENERAL INFO

Title: 000226462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO4
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: -668.697769039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6176 -0.1741 -0.2060 1.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6520 -78.7181 -72.9325 -0.8330 4.0647 1.5229

JOB |

Energies

Energy Value Units
SCF Done: -668.697770918 Eh
Zero-point correction 0.229286 Eh
Thermal correction to Energy 0.244916 Eh
Thermal correction to Enthalpy 0.245861 Eh
Thermal correction to Gibbs Free Energy 0.184379 Eh
Sum of electronic and zero-point Energies -668.468485 Eh
Sum of electronic and thermal Energies -668.452855 Eh
Sum of electronic and thermal Enthalpies -668.451910 Eh
Sum of electronic and thermal Free Energies -668.513392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6013 -0.2009 0.2899 1.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2953 -74.9238 -77.0963 4.1608 -0.5591 -2.8587

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