GENERAL INFO

Title: 000169234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 O 7
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: -1417.90573211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1357 0.2126 -5.0737 5.0800

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8789 -177.4398 -171.6906 -8.8978 10.2716 3.0284

JOB |

Energies

Energy Value Units
SCF Done: -1417.90574839 Eh
Zero-point correction 0.467160 Eh
Thermal correction to Energy 0.498193 Eh
Thermal correction to Enthalpy 0.499137 Eh
Thermal correction to Gibbs Free Energy 0.400647 Eh
Sum of electronic and zero-point Energies -1417.438588 Eh
Sum of electronic and thermal Energies -1417.407555 Eh
Sum of electronic and thermal Enthalpies -1417.406611 Eh
Sum of electronic and thermal Free Energies -1417.505102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0895 -0.3070 5.0698 5.0799

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8269 -177.8067 -172.1938 8.4137 -10.6167 3.0351

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