GENERAL INFO

Title: 000022205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -928.121510726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4774 -2.3543 -1.3122 2.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8527 -127.7447 -135.4577 -4.6617 6.7444 0.4723

JOB |

Energies

Energy Value Units
SCF Done: -928.121452992 Eh
Zero-point correction 0.435909 Eh
Thermal correction to Energy 0.456531 Eh
Thermal correction to Enthalpy 0.457475 Eh
Thermal correction to Gibbs Free Energy 0.388235 Eh
Sum of electronic and zero-point Energies -927.685544 Eh
Sum of electronic and thermal Energies -927.664922 Eh
Sum of electronic and thermal Enthalpies -927.663978 Eh
Sum of electronic and thermal Free Energies -927.733218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4498 -2.6705 -0.3987 2.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0703 -128.5236 -134.6118 -2.1204 8.1197 -2.0797

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