GENERAL INFO

Title: 000144830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 28 O 1
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: -1081.32587250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6366 -1.8084 -2.5280 3.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9240 -153.6034 -156.9412 -2.5002 -4.1382 -3.3907

JOB |

Energies

Energy Value Units
SCF Done: -1081.32580110 Eh
Zero-point correction 0.457847 Eh
Thermal correction to Energy 0.483511 Eh
Thermal correction to Enthalpy 0.484455 Eh
Thermal correction to Gibbs Free Energy 0.401814 Eh
Sum of electronic and zero-point Energies -1080.867954 Eh
Sum of electronic and thermal Energies -1080.842290 Eh
Sum of electronic and thermal Enthalpies -1080.841346 Eh
Sum of electronic and thermal Free Energies -1080.923988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9887 0.9359 2.2884 3.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5378 -152.3865 -157.6041 -4.3521 -0.7522 -4.4949

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