GENERAL INFO

Title: 000135391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 O 2
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: -1038.76733452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9936 -1.0973 0.4894 4.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2758 -136.1793 -151.6690 -9.3782 2.6843 -1.4237

JOB |

Energies

Energy Value Units
SCF Done: -1038.76733912 Eh
Zero-point correction 0.384221 Eh
Thermal correction to Energy 0.405664 Eh
Thermal correction to Enthalpy 0.406608 Eh
Thermal correction to Gibbs Free Energy 0.333556 Eh
Sum of electronic and zero-point Energies -1038.383118 Eh
Sum of electronic and thermal Energies -1038.361675 Eh
Sum of electronic and thermal Enthalpies -1038.360731 Eh
Sum of electronic and thermal Free Energies -1038.433783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9986 1.0819 -0.4828 4.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9854 -136.2114 -151.6966 9.7536 -2.5505 -1.2212

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