GENERAL INFO

Title: 000189473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 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: -1006.59817485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7364 0.0921 1.2371 1.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5542 -155.2280 -144.8985 -11.9449 -0.1111 -2.2378

JOB |

Energies

Energy Value Units
SCF Done: -1006.59813086 Eh
Zero-point correction 0.487334 Eh
Thermal correction to Energy 0.511575 Eh
Thermal correction to Enthalpy 0.512519 Eh
Thermal correction to Gibbs Free Energy 0.436088 Eh
Sum of electronic and zero-point Energies -1006.110797 Eh
Sum of electronic and thermal Energies -1006.086556 Eh
Sum of electronic and thermal Enthalpies -1006.085612 Eh
Sum of electronic and thermal Free Energies -1006.162043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7259 0.0626 1.2451 1.4426

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3295 -155.6765 -144.9463 -11.7796 0.0505 -2.2099

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