GENERAL INFO

Title: 000193596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1002.95641023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9649 -0.4784 2.1804 6.3689

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7826 -130.8513 -143.5337 5.6541 -4.8742 1.3228

JOB |

Energies

Energy Value Units
SCF Done: -1002.95643546 Eh
Zero-point correction 0.420090 Eh
Thermal correction to Energy 0.443250 Eh
Thermal correction to Enthalpy 0.444194 Eh
Thermal correction to Gibbs Free Energy 0.367147 Eh
Sum of electronic and zero-point Energies -1002.536345 Eh
Sum of electronic and thermal Energies -1002.513186 Eh
Sum of electronic and thermal Enthalpies -1002.512242 Eh
Sum of electronic and thermal Free Energies -1002.589288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9305 0.4087 2.2858 6.3689

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3326 -130.7723 -143.7929 5.4394 5.8529 -1.1756

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