GENERAL INFO

Title: 000232090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22O
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: -963.542309389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4407 2.1657 -1.3108 2.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3426 -135.6397 -141.0801 -4.3059 4.1117 4.7140

JOB |

Energies

Energy Value Units
SCF Done: -963.542331071 Eh
Zero-point correction 0.376580 Eh
Thermal correction to Energy 0.397966 Eh
Thermal correction to Enthalpy 0.398910 Eh
Thermal correction to Gibbs Free Energy 0.327823 Eh
Sum of electronic and zero-point Energies -963.165752 Eh
Sum of electronic and thermal Energies -963.144365 Eh
Sum of electronic and thermal Enthalpies -963.143421 Eh
Sum of electronic and thermal Free Energies -963.214508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2308 2.3634 -1.1778 2.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5960 -137.0839 -140.3754 -3.8971 3.6330 5.1761

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