GENERAL INFO

Title: 000101116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 26 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: -1155.24678068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3402 2.5500 -0.4694 2.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8512 -161.4994 -156.1102 -7.4926 -4.9365 -4.3838

JOB |

Energies

Energy Value Units
SCF Done: -1155.24678142 Eh
Zero-point correction 0.445481 Eh
Thermal correction to Energy 0.469015 Eh
Thermal correction to Enthalpy 0.469960 Eh
Thermal correction to Gibbs Free Energy 0.391018 Eh
Sum of electronic and zero-point Energies -1154.801300 Eh
Sum of electronic and thermal Energies -1154.777766 Eh
Sum of electronic and thermal Enthalpies -1154.776822 Eh
Sum of electronic and thermal Free Energies -1154.855763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2150 -2.0073 -1.7360 2.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4679 -163.6256 -153.7928 -9.0489 0.3875 0.2940

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