GENERAL INFO

Title: 000209908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 O 3
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: -1113.84744702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9891 -1.0772 -0.6977 2.3672

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3192 -146.4285 -153.8379 5.8265 -2.5871 7.4926

JOB |

Energies

Energy Value Units
SCF Done: -1113.84743105 Eh
Zero-point correction 0.384962 Eh
Thermal correction to Energy 0.409069 Eh
Thermal correction to Enthalpy 0.410013 Eh
Thermal correction to Gibbs Free Energy 0.327613 Eh
Sum of electronic and zero-point Energies -1113.462469 Eh
Sum of electronic and thermal Energies -1113.438362 Eh
Sum of electronic and thermal Enthalpies -1113.437418 Eh
Sum of electronic and thermal Free Energies -1113.519819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9851 0.9466 -0.8756 2.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7691 -147.2205 -152.3047 6.5691 3.0547 -7.6578

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