GENERAL INFO

Title: 000088720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56299
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: -839.798319808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6572 -0.2289 0.1958 0.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6078 -93.1089 -96.1392 -2.6884 11.3793 -3.3433

JOB |

Energies

Energy Value Units
SCF Done: -839.798296827 Eh
Zero-point correction 0.230898 Eh
Thermal correction to Energy 0.249041 Eh
Thermal correction to Enthalpy 0.249985 Eh
Thermal correction to Gibbs Free Energy 0.178689 Eh
Sum of electronic and zero-point Energies -839.567398 Eh
Sum of electronic and thermal Energies -839.549256 Eh
Sum of electronic and thermal Enthalpies -839.548312 Eh
Sum of electronic and thermal Free Energies -839.619608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6571 0.2453 0.1750 0.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7439 -92.6299 -96.5985 -3.5893 -11.2088 3.0282

Report data Creative Commons License
This HTML file Creative Commons License