GENERAL INFO

Title: 000253026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158627
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: -1038.70934844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4319 1.5091 -1.0807 1.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1560 -129.1776 -148.8350 -1.7222 6.1495 3.6830

JOB |

Energies

Energy Value Units
SCF Done: -1038.70933299 Eh
Zero-point correction 0.381998 Eh
Thermal correction to Energy 0.404552 Eh
Thermal correction to Enthalpy 0.405497 Eh
Thermal correction to Gibbs Free Energy 0.327901 Eh
Sum of electronic and zero-point Energies -1038.327335 Eh
Sum of electronic and thermal Energies -1038.304781 Eh
Sum of electronic and thermal Enthalpies -1038.303836 Eh
Sum of electronic and thermal Free Energies -1038.381432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6317 1.4134 -1.1116 1.9059

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5976 -129.8533 -148.9368 -2.3059 5.6936 4.1628

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