GENERAL INFO

Title: 000156895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 O 8
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: -1338.49948734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8209 -1.8644 -1.7671 3.8153

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8585 -157.9905 -163.2409 12.9665 1.0288 0.7616

JOB |

Energies

Energy Value Units
SCF Done: -1338.49939368 Eh
Zero-point correction 0.402883 Eh
Thermal correction to Energy 0.429267 Eh
Thermal correction to Enthalpy 0.430212 Eh
Thermal correction to Gibbs Free Energy 0.347203 Eh
Sum of electronic and zero-point Energies -1338.096510 Eh
Sum of electronic and thermal Energies -1338.070126 Eh
Sum of electronic and thermal Enthalpies -1338.069182 Eh
Sum of electronic and thermal Free Energies -1338.152191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3401 2.4796 1.7119 3.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4776 -152.6465 -163.3256 -11.1649 -0.5074 0.6320

Report data Creative Commons License
This HTML file Creative Commons License