GENERAL INFO

Title: 000267403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26O2
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: -926.935211764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1687 -4.1566 -0.5122 4.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1138 -135.8447 -131.7575 2.7762 3.5141 -1.7452

JOB |

Energies

Energy Value Units
SCF Done: -926.935241636 Eh
Zero-point correction 0.411961 Eh
Thermal correction to Energy 0.432214 Eh
Thermal correction to Enthalpy 0.433159 Eh
Thermal correction to Gibbs Free Energy 0.364938 Eh
Sum of electronic and zero-point Energies -926.523281 Eh
Sum of electronic and thermal Energies -926.503027 Eh
Sum of electronic and thermal Enthalpies -926.502083 Eh
Sum of electronic and thermal Free Energies -926.570303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1725 -4.1510 0.5463 4.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0894 -136.0817 -131.6903 -2.5863 3.6003 1.7197

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