GENERAL INFO

Title: 000299973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H24O
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: -1155.03084115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0425 0.8604 2.3473 2.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3050 -155.9690 -160.7634 -2.4315 -5.2329 0.4823

JOB |

Energies

Energy Value Units
SCF Done: -1155.03088067 Eh
Zero-point correction 0.429876 Eh
Thermal correction to Energy 0.454583 Eh
Thermal correction to Enthalpy 0.455527 Eh
Thermal correction to Gibbs Free Energy 0.370858 Eh
Sum of electronic and zero-point Energies -1154.601004 Eh
Sum of electronic and thermal Energies -1154.576298 Eh
Sum of electronic and thermal Enthalpies -1154.575354 Eh
Sum of electronic and thermal Free Energies -1154.660022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5218 -0.1737 2.4389 2.5001

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9359 -160.4874 -162.4002 -4.6720 -6.6465 -2.4107

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