GENERAL INFO

Title: 000271865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22O3
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: -1151.92833200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3512 -0.4931 1.5439 4.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5711 -169.0088 -140.7501 -5.5406 0.0517 2.4775

JOB |

Energies

Energy Value Units
SCF Done: -1151.92821047 Eh
Zero-point correction 0.390990 Eh
Thermal correction to Energy 0.414725 Eh
Thermal correction to Enthalpy 0.415669 Eh
Thermal correction to Gibbs Free Energy 0.333381 Eh
Sum of electronic and zero-point Energies -1151.537220 Eh
Sum of electronic and thermal Energies -1151.513486 Eh
Sum of electronic and thermal Enthalpies -1151.512542 Eh
Sum of electronic and thermal Free Energies -1151.594829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3421 -1.4652 -0.7458 4.6430

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0961 -140.7378 -168.9905 0.9842 -4.7228 2.0636

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