GENERAL INFO

Title: 000270575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24O5
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: -1265.34505880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0440 -2.4021 0.6293 2.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5033 -145.1776 -166.8083 -7.7760 -0.4123 0.9013

JOB |

Energies

Energy Value Units
SCF Done: -1265.34499995 Eh
Zero-point correction 0.413268 Eh
Thermal correction to Energy 0.440846 Eh
Thermal correction to Enthalpy 0.441790 Eh
Thermal correction to Gibbs Free Energy 0.354602 Eh
Sum of electronic and zero-point Energies -1264.931732 Eh
Sum of electronic and thermal Energies -1264.904154 Eh
Sum of electronic and thermal Enthalpies -1264.903210 Eh
Sum of electronic and thermal Free Energies -1264.990398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1356 2.4737 -0.1734 2.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9850 -145.4408 -165.8296 8.0327 0.8928 4.7961

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