GENERAL INFO

Title: 000223405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131844
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: -963.814914666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0068 2.0049 0.5944 2.0912

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8766 -133.5529 -132.8510 -3.6114 11.6031 -0.3772

JOB |

Energies

Energy Value Units
SCF Done: -963.814930517 Eh
Zero-point correction 0.389387 Eh
Thermal correction to Energy 0.412200 Eh
Thermal correction to Enthalpy 0.413144 Eh
Thermal correction to Gibbs Free Energy 0.333547 Eh
Sum of electronic and zero-point Energies -963.425544 Eh
Sum of electronic and thermal Energies -963.402730 Eh
Sum of electronic and thermal Enthalpies -963.401786 Eh
Sum of electronic and thermal Free Energies -963.481383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0067 0.4398 -2.0452 2.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6048 -134.8560 -133.9178 9.3507 1.8218 -0.3816

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