GENERAL INFO

Title: 000272616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H20O2
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: -1075.52021012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2338 0.7610 -1.2089 1.4475

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5567 -136.8956 -151.5380 2.1128 -0.6913 6.0972

JOB |

Energies

Energy Value Units
SCF Done: -1075.52015089 Eh
Zero-point correction 0.364113 Eh
Thermal correction to Energy 0.387138 Eh
Thermal correction to Enthalpy 0.388083 Eh
Thermal correction to Gibbs Free Energy 0.308241 Eh
Sum of electronic and zero-point Energies -1075.156038 Eh
Sum of electronic and thermal Energies -1075.133013 Eh
Sum of electronic and thermal Enthalpies -1075.132068 Eh
Sum of electronic and thermal Free Energies -1075.211910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4988 0.4022 1.2975 1.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2150 -132.8394 -152.8461 -3.5590 -3.1443 -2.5082

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