GENERAL INFO

Title: 000164100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 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: -1530.08010289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9470 0.6392 0.6684 1.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9203 -195.2413 -188.8480 11.9471 -8.0736 -5.2340

JOB |

Energies

Energy Value Units
SCF Done: -1530.07994584 Eh
Zero-point correction 0.450183 Eh
Thermal correction to Energy 0.481255 Eh
Thermal correction to Enthalpy 0.482199 Eh
Thermal correction to Gibbs Free Energy 0.388816 Eh
Sum of electronic and zero-point Energies -1529.629762 Eh
Sum of electronic and thermal Energies -1529.598691 Eh
Sum of electronic and thermal Enthalpies -1529.597747 Eh
Sum of electronic and thermal Free Energies -1529.691130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7970 0.8267 0.6595 1.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7750 -192.3340 -189.0172 16.7053 -6.4550 -4.6407

Report data Creative Commons License
This HTML file Creative Commons License