GENERAL INFO

Title: 000158469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 34 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: -1007.79513306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7872 1.2352 2.7915 4.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9422 -149.0317 -146.5173 -10.4221 8.2582 -1.2305

JOB |

Energies

Energy Value Units
SCF Done: -1007.79512830 Eh
Zero-point correction 0.514421 Eh
Thermal correction to Energy 0.537003 Eh
Thermal correction to Enthalpy 0.537947 Eh
Thermal correction to Gibbs Free Energy 0.465754 Eh
Sum of electronic and zero-point Energies -1007.280707 Eh
Sum of electronic and thermal Energies -1007.258125 Eh
Sum of electronic and thermal Enthalpies -1007.257181 Eh
Sum of electronic and thermal Free Energies -1007.329374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7842 1.2698 2.7791 4.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1920 -148.9245 -146.5454 -10.2401 8.4326 -1.2041

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