GENERAL INFO

Title: 000186258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110590
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: -1006.60340580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3746 -1.7056 0.0179 1.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8935 -147.2957 -138.5838 2.4078 -1.8500 1.7420

JOB |

Energies

Energy Value Units
SCF Done: -1006.60340529 Eh
Zero-point correction 0.482257 Eh
Thermal correction to Energy 0.509271 Eh
Thermal correction to Enthalpy 0.510215 Eh
Thermal correction to Gibbs Free Energy 0.420797 Eh
Sum of electronic and zero-point Energies -1006.121148 Eh
Sum of electronic and thermal Energies -1006.094134 Eh
Sum of electronic and thermal Enthalpies -1006.093190 Eh
Sum of electronic and thermal Free Energies -1006.182608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5292 1.2567 -1.0911 1.7464

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8027 -141.6485 -144.8289 -1.8504 3.0130 4.5317

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