GENERAL INFO

Title: 000192160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 O 3
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: -1080.58089561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2526 0.7925 1.4703 1.6893

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9825 -150.4555 -149.8008 -4.9951 -1.5363 -1.0315

JOB |

Energies

Energy Value Units
SCF Done: -1080.58083447 Eh
Zero-point correction 0.472241 Eh
Thermal correction to Energy 0.495631 Eh
Thermal correction to Enthalpy 0.496575 Eh
Thermal correction to Gibbs Free Energy 0.421354 Eh
Sum of electronic and zero-point Energies -1080.108593 Eh
Sum of electronic and thermal Energies -1080.085203 Eh
Sum of electronic and thermal Enthalpies -1080.084259 Eh
Sum of electronic and thermal Free Energies -1080.159481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2628 -0.7335 1.4990 1.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9495 -150.4063 -149.8961 -4.8458 1.7682 1.0484

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