GENERAL INFO

Title: 000165199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103956
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: -1382.10084775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4565 5.8418 1.8486 7.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.8230 -200.3211 -181.3696 16.3365 14.0021 5.4510

JOB |

Energies

Energy Value Units
SCF Done: -1382.10079065 Eh
Zero-point correction 0.495532 Eh
Thermal correction to Energy 0.523327 Eh
Thermal correction to Enthalpy 0.524271 Eh
Thermal correction to Gibbs Free Energy 0.438955 Eh
Sum of electronic and zero-point Energies -1381.605259 Eh
Sum of electronic and thermal Energies -1381.577464 Eh
Sum of electronic and thermal Enthalpies -1381.576520 Eh
Sum of electronic and thermal Free Energies -1381.661836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6378 -5.6195 -2.0758 7.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2811 -199.9551 -180.3767 -16.0570 -14.5376 5.1141

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