GENERAL INFO

Title: 000141804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 O 1
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: -929.069283151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0759 -1.3067 -0.8560 1.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0110 -135.0344 -141.0013 -1.8201 1.5035 -2.1700

JOB |

Energies

Energy Value Units
SCF Done: -929.069301996 Eh
Zero-point correction 0.434556 Eh
Thermal correction to Energy 0.459116 Eh
Thermal correction to Enthalpy 0.460060 Eh
Thermal correction to Gibbs Free Energy 0.378590 Eh
Sum of electronic and zero-point Energies -928.634746 Eh
Sum of electronic and thermal Energies -928.610186 Eh
Sum of electronic and thermal Enthalpies -928.609242 Eh
Sum of electronic and thermal Free Energies -928.690712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1771 1.2735 -0.8903 1.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2762 -134.7066 -141.1583 -2.4567 -1.0062 2.0629

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