GENERAL INFO

Title: 000020242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 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: -1382.17273683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4976 1.8594 -0.3882 2.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0757 -175.8737 -179.8601 0.2869 10.4537 -10.5872

JOB |

Energies

Energy Value Units
SCF Done: -1382.17268115 Eh
Zero-point correction 0.493262 Eh
Thermal correction to Energy 0.523375 Eh
Thermal correction to Enthalpy 0.524319 Eh
Thermal correction to Gibbs Free Energy 0.428703 Eh
Sum of electronic and zero-point Energies -1381.679420 Eh
Sum of electronic and thermal Energies -1381.649306 Eh
Sum of electronic and thermal Enthalpies -1381.648362 Eh
Sum of electronic and thermal Free Energies -1381.743978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6841 1.7026 0.3391 2.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3410 -174.7310 -181.0071 3.1944 8.8529 11.3620

Report data Creative Commons License
This HTML file Creative Commons License