GENERAL INFO

Title: 000222798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O3
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: -1041.32487048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4457 -2.3736 3.0632 9.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5948 -144.0899 -152.9324 1.1753 -8.3408 -4.2556

JOB |

Energies

Energy Value Units
SCF Done: -1041.32492754 Eh
Zero-point correction 0.443071 Eh
Thermal correction to Energy 0.465916 Eh
Thermal correction to Enthalpy 0.466860 Eh
Thermal correction to Gibbs Free Energy 0.392249 Eh
Sum of electronic and zero-point Energies -1040.881856 Eh
Sum of electronic and thermal Energies -1040.859012 Eh
Sum of electronic and thermal Enthalpies -1040.858067 Eh
Sum of electronic and thermal Free Energies -1040.932678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3175 2.6292 3.2015 9.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2774 -143.9117 -153.4145 1.3171 8.9133 4.0657

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