GENERAL INFO

Title: 000003145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2185
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: -1007.72261045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7543 -0.2572 0.6947 1.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9642 -144.0443 -141.8911 -2.3685 -3.2469 -1.6690

JOB |

Energies

Energy Value Units
SCF Done: -1007.72250426 Eh
Zero-point correction 0.501071 Eh
Thermal correction to Energy 0.530703 Eh
Thermal correction to Enthalpy 0.531647 Eh
Thermal correction to Gibbs Free Energy 0.435024 Eh
Sum of electronic and zero-point Energies -1007.221433 Eh
Sum of electronic and thermal Energies -1007.191801 Eh
Sum of electronic and thermal Enthalpies -1007.190857 Eh
Sum of electronic and thermal Free Energies -1007.287480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8081 0.1850 -0.6557 1.0570

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7427 -144.5562 -141.4641 3.3828 2.1914 -1.6475

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