GENERAL INFO

Title: 000209911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122681
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: -1156.48626208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3629 0.0475 -1.2765 1.3279

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1650 -158.4642 -164.6526 -3.6990 -5.6263 2.1847

JOB |

Energies

Energy Value Units
SCF Done: -1156.48626732 Eh
Zero-point correction 0.463808 Eh
Thermal correction to Energy 0.490556 Eh
Thermal correction to Enthalpy 0.491500 Eh
Thermal correction to Gibbs Free Energy 0.404061 Eh
Sum of electronic and zero-point Energies -1156.022459 Eh
Sum of electronic and thermal Energies -1155.995712 Eh
Sum of electronic and thermal Enthalpies -1155.994767 Eh
Sum of electronic and thermal Free Energies -1156.082206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3664 -0.0291 -1.2760 1.3279

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0376 -158.5044 -164.6474 -3.6281 5.5335 -2.0406

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