GENERAL INFO

Title: 000122900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 5
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: -726.575193128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4127 1.8796 -0.8541 2.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2622 -94.0549 -76.4727 4.8033 -3.3541 -3.0815

JOB |

Energies

Energy Value Units
SCF Done: -726.575186107 Eh
Zero-point correction 0.221182 Eh
Thermal correction to Energy 0.237659 Eh
Thermal correction to Enthalpy 0.238603 Eh
Thermal correction to Gibbs Free Energy 0.175024 Eh
Sum of electronic and zero-point Energies -726.354005 Eh
Sum of electronic and thermal Energies -726.337527 Eh
Sum of electronic and thermal Enthalpies -726.336583 Eh
Sum of electronic and thermal Free Energies -726.400162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3862 1.9805 0.6018 2.1056

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0655 -92.8219 -77.7643 -5.0420 -2.1660 5.1616

Report data Creative Commons License
This HTML file Creative Commons License