GENERAL INFO

Title: 000218430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24O3
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: -1115.06595750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7746 -3.7516 -2.3715 4.7799

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3040 -151.8510 -153.2758 -5.4275 0.6715 3.4042

JOB |

Energies

Energy Value Units
SCF Done: -1115.06595647 Eh
Zero-point correction 0.403123 Eh
Thermal correction to Energy 0.428648 Eh
Thermal correction to Enthalpy 0.429593 Eh
Thermal correction to Gibbs Free Energy 0.347803 Eh
Sum of electronic and zero-point Energies -1114.662834 Eh
Sum of electronic and thermal Energies -1114.637308 Eh
Sum of electronic and thermal Enthalpies -1114.636364 Eh
Sum of electronic and thermal Free Energies -1114.718153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6459 4.5100 1.4449 4.7797

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0341 -152.5686 -154.4948 -1.6481 0.9755 3.1760

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