GENERAL INFO

Title: 000287782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H24O3
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: -1229.21257246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8966 -0.2200 -1.9100 2.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7213 -145.1374 -169.4868 -1.0307 -10.6036 1.8653

JOB |

Energies

Energy Value Units
SCF Done: -1229.21249523 Eh
Zero-point correction 0.427787 Eh
Thermal correction to Energy 0.452927 Eh
Thermal correction to Enthalpy 0.453872 Eh
Thermal correction to Gibbs Free Energy 0.371641 Eh
Sum of electronic and zero-point Energies -1228.784709 Eh
Sum of electronic and thermal Energies -1228.759568 Eh
Sum of electronic and thermal Enthalpies -1228.758624 Eh
Sum of electronic and thermal Free Energies -1228.840854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9788 -0.3753 1.8439 2.1210

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8751 -145.2104 -170.6289 1.9908 -9.3017 1.3757

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