GENERAL INFO

Title: 000124949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 28 O 4
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: -1268.67395226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6857 -0.9388 3.1058 4.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8006 -177.0997 -165.2652 -8.9269 19.6325 -8.7101

JOB |

Energies

Energy Value Units
SCF Done: -1268.67390052 Eh
Zero-point correction 0.462332 Eh
Thermal correction to Energy 0.491088 Eh
Thermal correction to Enthalpy 0.492032 Eh
Thermal correction to Gibbs Free Energy 0.400751 Eh
Sum of electronic and zero-point Energies -1268.211568 Eh
Sum of electronic and thermal Energies -1268.182812 Eh
Sum of electronic and thermal Enthalpies -1268.181868 Eh
Sum of electronic and thermal Free Energies -1268.273149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0003 1.2473 2.6792 4.2114

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0679 -175.0086 -171.6916 -6.2522 -18.1467 6.8243

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