GENERAL INFO

Title: 000131336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 O 2
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: -962.596955256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6512 -1.4682 -0.5330 2.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2622 -123.1792 -140.5577 -3.4626 -5.4136 -0.4864

JOB |

Energies

Energy Value Units
SCF Done: -962.596954168 Eh
Zero-point correction 0.374875 Eh
Thermal correction to Energy 0.393852 Eh
Thermal correction to Enthalpy 0.394796 Eh
Thermal correction to Gibbs Free Energy 0.328611 Eh
Sum of electronic and zero-point Energies -962.222079 Eh
Sum of electronic and thermal Energies -962.203103 Eh
Sum of electronic and thermal Enthalpies -962.202158 Eh
Sum of electronic and thermal Free Energies -962.268343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6466 1.4439 0.6085 2.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0232 -123.1524 -140.5378 2.8820 5.4537 0.3429

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