GENERAL INFO

Title: 000183202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 O 1
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: -1001.66282934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1453 1.1863 -1.2211 1.7086

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1692 -132.8214 -158.3695 -3.9304 7.2848 2.7434

JOB |

Energies

Energy Value Units
SCF Done: -1001.66285106 Eh
Zero-point correction 0.388820 Eh
Thermal correction to Energy 0.408610 Eh
Thermal correction to Enthalpy 0.409554 Eh
Thermal correction to Gibbs Free Energy 0.340032 Eh
Sum of electronic and zero-point Energies -1001.274031 Eh
Sum of electronic and thermal Energies -1001.254241 Eh
Sum of electronic and thermal Enthalpies -1001.253297 Eh
Sum of electronic and thermal Free Energies -1001.322819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1603 1.4024 -0.9627 1.7086

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0037 -134.6972 -156.6540 -4.8659 5.4878 7.4865

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