GENERAL INFO

Title: 000075729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -1032.32947528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9739 0.1094 -0.5901 5.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3982 -132.4752 -133.8857 1.9964 -6.0071 6.6616

JOB |

Energies

Energy Value Units
SCF Done: -1032.32939711 Eh
Zero-point correction 0.306396 Eh
Thermal correction to Energy 0.325331 Eh
Thermal correction to Enthalpy 0.326275 Eh
Thermal correction to Gibbs Free Energy 0.262365 Eh
Sum of electronic and zero-point Energies -1032.023001 Eh
Sum of electronic and thermal Energies -1032.004066 Eh
Sum of electronic and thermal Enthalpies -1032.003122 Eh
Sum of electronic and thermal Free Energies -1032.067033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9889 -0.2143 -0.4144 5.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1468 -136.0896 -131.0365 1.5855 -4.0228 6.7047

Report data Creative Commons License
This HTML file Creative Commons License