GENERAL INFO

Title: 000016793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12421
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: -1382.18042047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1566 -0.5954 1.3682 1.5003

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7211 -176.9640 -181.4589 -2.7305 7.4323 -13.4922

JOB |

Energies

Energy Value Units
SCF Done: -1382.18038428 Eh
Zero-point correction 0.492760 Eh
Thermal correction to Energy 0.522242 Eh
Thermal correction to Enthalpy 0.523186 Eh
Thermal correction to Gibbs Free Energy 0.428005 Eh
Sum of electronic and zero-point Energies -1381.687625 Eh
Sum of electronic and thermal Energies -1381.658142 Eh
Sum of electronic and thermal Enthalpies -1381.657198 Eh
Sum of electronic and thermal Free Energies -1381.752379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1164 -0.4178 -1.4358 1.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1332 -180.3933 -177.4651 1.5254 8.0007 13.7391

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