GENERAL INFO

Title: 000254060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22O3
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: -1037.75590474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5803 1.1108 -1.0012 2.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9727 -126.6038 -144.3906 1.6116 -4.5688 2.0796

JOB |

Energies

Energy Value Units
SCF Done: -1037.75590805 Eh
Zero-point correction 0.374792 Eh
Thermal correction to Energy 0.397238 Eh
Thermal correction to Enthalpy 0.398182 Eh
Thermal correction to Gibbs Free Energy 0.318789 Eh
Sum of electronic and zero-point Energies -1037.381116 Eh
Sum of electronic and thermal Energies -1037.358670 Eh
Sum of electronic and thermal Enthalpies -1037.357726 Eh
Sum of electronic and thermal Free Energies -1037.437120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3737 1.6859 -0.0618 2.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8483 -140.3577 -137.5885 4.9668 3.3815 -6.0257

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