GENERAL INFO

Title: 000281269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24O6
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: -1340.51080959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 1.4958 -0.0056 1.4959

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9469 -144.6939 -183.9170 -0.0185 -14.0653 -0.1643

JOB |

Energies

Energy Value Units
SCF Done: -1340.51077381 Eh
Zero-point correction 0.417445 Eh
Thermal correction to Energy 0.447104 Eh
Thermal correction to Enthalpy 0.448048 Eh
Thermal correction to Gibbs Free Energy 0.348273 Eh
Sum of electronic and zero-point Energies -1340.093328 Eh
Sum of electronic and thermal Energies -1340.063670 Eh
Sum of electronic and thermal Enthalpies -1340.062726 Eh
Sum of electronic and thermal Free Energies -1340.162501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 -1.4959 -0.0009 1.4959

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7023 -144.7452 -183.1620 -0.0171 14.2575 -0.0086

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