GENERAL INFO

Title: 000276708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174578
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: -1038.71278179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5222 0.1307 1.2186 1.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4604 -137.7418 -140.0027 1.8346 -6.6425 -2.4809

JOB |

Energies

Energy Value Units
SCF Done: -1038.71277437 Eh
Zero-point correction 0.382751 Eh
Thermal correction to Energy 0.404987 Eh
Thermal correction to Enthalpy 0.405932 Eh
Thermal correction to Gibbs Free Energy 0.328010 Eh
Sum of electronic and zero-point Energies -1038.330023 Eh
Sum of electronic and thermal Energies -1038.307787 Eh
Sum of electronic and thermal Enthalpies -1038.306843 Eh
Sum of electronic and thermal Free Energies -1038.384765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4717 -0.1472 -1.2371 1.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0091 -136.5093 -141.6681 -3.2444 -5.8664 1.6983

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