GENERAL INFO

Title: 000265223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22O2
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: -1038.71041324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7885 0.5974 0.2351 1.9002

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3558 -133.6073 -137.3329 6.6398 3.5706 -5.7327

JOB |

Energies

Energy Value Units
SCF Done: -1038.71038491 Eh
Zero-point correction 0.382994 Eh
Thermal correction to Energy 0.404940 Eh
Thermal correction to Enthalpy 0.405884 Eh
Thermal correction to Gibbs Free Energy 0.331153 Eh
Sum of electronic and zero-point Energies -1038.327391 Eh
Sum of electronic and thermal Energies -1038.305445 Eh
Sum of electronic and thermal Enthalpies -1038.304500 Eh
Sum of electronic and thermal Free Energies -1038.379232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7218 -0.7492 0.2874 1.8995

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5563 -133.8055 -138.6460 8.7304 -3.4954 5.3276

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