GENERAL INFO

Title: 000022738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 36 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: -1009.04502221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6888 1.2430 1.2045 1.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8074 -150.3758 -150.3705 -4.3078 -7.2049 -4.6304

JOB |

Energies

Energy Value Units
SCF Done: -1009.04492298 Eh
Zero-point correction 0.536892 Eh
Thermal correction to Energy 0.560074 Eh
Thermal correction to Enthalpy 0.561018 Eh
Thermal correction to Gibbs Free Energy 0.485483 Eh
Sum of electronic and zero-point Energies -1008.508031 Eh
Sum of electronic and thermal Energies -1008.484849 Eh
Sum of electronic and thermal Enthalpies -1008.483905 Eh
Sum of electronic and thermal Free Energies -1008.559440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6922 1.1567 1.2853 1.8625

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7372 -149.6632 -151.1071 -3.8491 -7.4359 -4.5125

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