GENERAL INFO

Title: 000259894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159949
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: -1041.32354637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7331 2.4577 -2.7375 3.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6619 -142.8524 -147.8737 6.4612 -0.5628 7.5173

JOB |

Energies

Energy Value Units
SCF Done: -1041.32359170 Eh
Zero-point correction 0.442941 Eh
Thermal correction to Energy 0.465048 Eh
Thermal correction to Enthalpy 0.465993 Eh
Thermal correction to Gibbs Free Energy 0.392561 Eh
Sum of electronic and zero-point Energies -1040.880651 Eh
Sum of electronic and thermal Energies -1040.858543 Eh
Sum of electronic and thermal Enthalpies -1040.857599 Eh
Sum of electronic and thermal Free Energies -1040.931031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7605 2.6460 2.5477 3.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7224 -143.6940 -147.0203 -6.5626 -0.0724 -7.7527

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