GENERAL INFO

Title: 000264874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24O2
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: -1077.91927227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -3.5298 0.0063 3.5298

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2477 -151.5023 -159.3952 -0.0100 -0.8799 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1077.91930475 Eh
Zero-point correction 0.411668 Eh
Thermal correction to Energy 0.434605 Eh
Thermal correction to Enthalpy 0.435550 Eh
Thermal correction to Gibbs Free Energy 0.358304 Eh
Sum of electronic and zero-point Energies -1077.507637 Eh
Sum of electronic and thermal Energies -1077.484699 Eh
Sum of electronic and thermal Enthalpies -1077.483755 Eh
Sum of electronic and thermal Free Energies -1077.561000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 3.5299 -0.0028 3.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2858 -152.0943 -159.3560 0.0044 1.6672 0.0033

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