GENERAL INFO

Title: 000159962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1490.69024235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3139 3.5764 -4.3984 9.2536

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9654 -177.0860 -179.6232 -7.1906 0.2122 2.4835

JOB |

Energies

Energy Value Units
SCF Done: -1490.69024513 Eh
Zero-point correction 0.428558 Eh
Thermal correction to Energy 0.458265 Eh
Thermal correction to Enthalpy 0.459209 Eh
Thermal correction to Gibbs Free Energy 0.366840 Eh
Sum of electronic and zero-point Energies -1490.261688 Eh
Sum of electronic and thermal Energies -1490.231980 Eh
Sum of electronic and thermal Enthalpies -1490.231036 Eh
Sum of electronic and thermal Free Energies -1490.323405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1420 -4.0858 4.2350 9.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5911 -177.3102 -178.8665 6.3799 0.8059 2.2120

Report data Creative Commons License
This HTML file Creative Commons License