GENERAL INFO

Title: 000224436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24O
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: -964.738750170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3621 -0.7087 1.2523 1.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1547 -134.1230 -135.2252 2.1632 -8.9791 5.9975

JOB |

Energies

Energy Value Units
SCF Done: -964.738785326 Eh
Zero-point correction 0.399716 Eh
Thermal correction to Energy 0.421512 Eh
Thermal correction to Enthalpy 0.422457 Eh
Thermal correction to Gibbs Free Energy 0.348425 Eh
Sum of electronic and zero-point Energies -964.339070 Eh
Sum of electronic and thermal Energies -964.317273 Eh
Sum of electronic and thermal Enthalpies -964.316329 Eh
Sum of electronic and thermal Free Energies -964.390361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5404 0.2348 -1.2237 1.9812

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4267 -132.2338 -135.3375 1.4370 8.7505 3.9904

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