GENERAL INFO

Title: 000011225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7385
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: -1382.07687173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4158 -6.4042 8.2575 13.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.5534 -177.8491 -183.2270 -9.5827 1.8338 1.9264

JOB |

Energies

Energy Value Units
SCF Done: -1382.07667810 Eh
Zero-point correction 0.496628 Eh
Thermal correction to Energy 0.523260 Eh
Thermal correction to Enthalpy 0.524204 Eh
Thermal correction to Gibbs Free Energy 0.441875 Eh
Sum of electronic and zero-point Energies -1381.580050 Eh
Sum of electronic and thermal Energies -1381.553419 Eh
Sum of electronic and thermal Enthalpies -1381.552474 Eh
Sum of electronic and thermal Free Energies -1381.634803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2957 -4.6375 -8.4910 13.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5049 -175.1116 -181.9584 5.4408 0.4868 1.0591

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