GENERAL INFO

Title: 000252413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H28O2
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: -1080.25250373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0003 -2.3824 2.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3221 -157.0278 -149.7519 8.2597 0.0015 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1080.25249602 Eh
Zero-point correction 0.448037 Eh
Thermal correction to Energy 0.473987 Eh
Thermal correction to Enthalpy 0.474931 Eh
Thermal correction to Gibbs Free Energy 0.389247 Eh
Sum of electronic and zero-point Energies -1079.804459 Eh
Sum of electronic and thermal Energies -1079.778509 Eh
Sum of electronic and thermal Enthalpies -1079.777565 Eh
Sum of electronic and thermal Free Energies -1079.863249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0003 -2.3825 2.3825

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7089 -156.6414 -149.6329 8.7875 -0.0014 -0.0001

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