GENERAL INFO

Title: 000134685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 6
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: -839.669709918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -0.0011 2.8730 2.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1594 -96.0212 -86.7190 -37.9306 -0.0183 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -839.669725646 Eh
Zero-point correction 0.226539 Eh
Thermal correction to Energy 0.245369 Eh
Thermal correction to Enthalpy 0.246314 Eh
Thermal correction to Gibbs Free Energy 0.175735 Eh
Sum of electronic and zero-point Energies -839.443186 Eh
Sum of electronic and thermal Energies -839.424356 Eh
Sum of electronic and thermal Enthalpies -839.423412 Eh
Sum of electronic and thermal Free Energies -839.493991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.0004 -2.8730 2.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3287 -98.8518 -86.6767 38.6804 0.0000 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License