GENERAL INFO

Title: 000108826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 28 O 2
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: -1156.49165839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2190 -2.0184 0.4346 2.3977

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4479 -161.6350 -170.2676 -2.9053 3.2784 -6.8642

JOB |

Energies

Energy Value Units
SCF Done: -1156.49165087 Eh
Zero-point correction 0.465301 Eh
Thermal correction to Energy 0.492523 Eh
Thermal correction to Enthalpy 0.493467 Eh
Thermal correction to Gibbs Free Energy 0.403047 Eh
Sum of electronic and zero-point Energies -1156.026350 Eh
Sum of electronic and thermal Energies -1155.999128 Eh
Sum of electronic and thermal Enthalpies -1155.998183 Eh
Sum of electronic and thermal Free Energies -1156.088604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2251 -2.0178 -0.4196 2.3976

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5831 -161.7381 -170.4474 2.6774 2.8188 6.5762

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