GENERAL INFO

Title: 000240072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H28O3
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: -1155.43395196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6833 0.5876 1.8416 2.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1726 -171.5174 -147.0196 -2.7471 -16.1637 -1.1848

JOB |

Energies

Energy Value Units
SCF Done: -1155.43385475 Eh
Zero-point correction 0.451637 Eh
Thermal correction to Energy 0.480458 Eh
Thermal correction to Enthalpy 0.481402 Eh
Thermal correction to Gibbs Free Energy 0.389321 Eh
Sum of electronic and zero-point Energies -1154.982217 Eh
Sum of electronic and thermal Energies -1154.953397 Eh
Sum of electronic and thermal Enthalpies -1154.952453 Eh
Sum of electronic and thermal Free Energies -1155.044534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3694 -0.9346 -1.9545 2.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0129 -170.5496 -142.9140 5.9206 14.6415 3.9714

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