GENERAL INFO

Title: 000291129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO6
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: -817.743245940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1523 -2.7676 3.0791 5.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6084 -90.3833 -96.4636 -2.1795 4.9197 -5.3914

JOB |

Energies

Energy Value Units
SCF Done: -817.743234729 Eh
Zero-point correction 0.218960 Eh
Thermal correction to Energy 0.233850 Eh
Thermal correction to Enthalpy 0.234795 Eh
Thermal correction to Gibbs Free Energy 0.177076 Eh
Sum of electronic and zero-point Energies -817.524274 Eh
Sum of electronic and thermal Energies -817.509384 Eh
Sum of electronic and thermal Enthalpies -817.508440 Eh
Sum of electronic and thermal Free Energies -817.566159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0495 -2.9535 -0.3964 5.8632

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1453 -98.9486 -81.8743 1.0801 -0.5153 -5.7952

Report data Creative Commons License
This HTML file Creative Commons License