GENERAL INFO

Title: 000179058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110387
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: -1007.76889242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8069 0.7393 1.3813 2.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6104 -141.9840 -147.6867 1.4189 -8.5838 -2.1321

JOB |

Energies

Energy Value Units
SCF Done: -1007.76880605 Eh
Zero-point correction 0.506705 Eh
Thermal correction to Energy 0.533370 Eh
Thermal correction to Enthalpy 0.534314 Eh
Thermal correction to Gibbs Free Energy 0.449922 Eh
Sum of electronic and zero-point Energies -1007.262101 Eh
Sum of electronic and thermal Energies -1007.235436 Eh
Sum of electronic and thermal Enthalpies -1007.234492 Eh
Sum of electronic and thermal Free Energies -1007.318884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8140 -0.8064 -1.3359 2.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7700 -141.4232 -147.0777 -0.9954 8.0258 -2.5777

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