GENERAL INFO

Title: 000180383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -930.282281759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4447 -0.6914 -0.8062 1.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0342 -139.4474 -139.2006 1.7024 3.8880 -0.4849

JOB |

Energies

Energy Value Units
SCF Done: -930.282087692 Eh
Zero-point correction 0.460047 Eh
Thermal correction to Energy 0.481873 Eh
Thermal correction to Enthalpy 0.482817 Eh
Thermal correction to Gibbs Free Energy 0.406780 Eh
Sum of electronic and zero-point Energies -929.822041 Eh
Sum of electronic and thermal Energies -929.800215 Eh
Sum of electronic and thermal Enthalpies -929.799271 Eh
Sum of electronic and thermal Free Energies -929.875308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4293 0.8399 0.6596 1.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9293 -139.6029 -139.1132 -2.6407 -3.5598 -0.3660

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