GENERAL INFO

Title: 000278626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176845
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: -1038.71540693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8399 -0.9487 -1.6437 3.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0538 -139.7261 -144.6752 -1.3888 5.5173 3.6230

JOB |

Energies

Energy Value Units
SCF Done: -1038.71529375 Eh
Zero-point correction 0.382462 Eh
Thermal correction to Energy 0.403780 Eh
Thermal correction to Enthalpy 0.404725 Eh
Thermal correction to Gibbs Free Energy 0.334032 Eh
Sum of electronic and zero-point Energies -1038.332831 Eh
Sum of electronic and thermal Energies -1038.311513 Eh
Sum of electronic and thermal Enthalpies -1038.310569 Eh
Sum of electronic and thermal Free Energies -1038.381262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8486 1.0912 -1.5358 3.4153

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1770 -138.9949 -145.1297 -1.0263 -5.5869 -3.2321

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