GENERAL INFO

Title: 000188954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117414
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: -1382.10007139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0902 -0.9519 -3.9344 4.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7272 -165.8366 -189.0096 17.5375 -20.1681 11.0181

JOB |

Energies

Energy Value Units
SCF Done: -1382.09993797 Eh
Zero-point correction 0.491576 Eh
Thermal correction to Energy 0.521281 Eh
Thermal correction to Enthalpy 0.522226 Eh
Thermal correction to Gibbs Free Energy 0.431724 Eh
Sum of electronic and zero-point Energies -1381.608362 Eh
Sum of electronic and thermal Energies -1381.578657 Eh
Sum of electronic and thermal Enthalpies -1381.577712 Eh
Sum of electronic and thermal Free Energies -1381.668214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2108 1.9257 3.4859 4.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.5648 -162.2562 -192.1780 -11.8114 24.0729 3.1735

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