GENERAL INFO

Title: 000086207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1079.15092757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5120 -0.4254 0.7208 2.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5822 -142.5682 -153.4736 7.1147 -5.6952 2.6089

JOB |

Energies

Energy Value Units
SCF Done: -1079.15092800 Eh
Zero-point correction 0.429682 Eh
Thermal correction to Energy 0.454608 Eh
Thermal correction to Enthalpy 0.455552 Eh
Thermal correction to Gibbs Free Energy 0.374874 Eh
Sum of electronic and zero-point Energies -1078.721246 Eh
Sum of electronic and thermal Energies -1078.696320 Eh
Sum of electronic and thermal Enthalpies -1078.695376 Eh
Sum of electronic and thermal Free Energies -1078.776054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5046 -0.2851 -0.8131 2.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3717 -142.0347 -154.0386 -5.8932 -6.6916 -0.3583

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