GENERAL INFO

Title: 000257842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24O2
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: -963.809116937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3961 -3.2432 0.0100 3.2674

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1642 -141.5529 -129.1831 -3.9661 -42.8703 1.0480

JOB |

Energies

Energy Value Units
SCF Done: -963.809033059 Eh
Zero-point correction 0.390326 Eh
Thermal correction to Energy 0.413851 Eh
Thermal correction to Enthalpy 0.414795 Eh
Thermal correction to Gibbs Free Energy 0.331200 Eh
Sum of electronic and zero-point Energies -963.418707 Eh
Sum of electronic and thermal Energies -963.395182 Eh
Sum of electronic and thermal Enthalpies -963.394238 Eh
Sum of electronic and thermal Free Energies -963.477833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3866 -3.2161 -0.4281 3.2674

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4779 -141.0151 -130.3606 9.3774 -42.5313 -2.5847

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