GENERAL INFO

Title: 000150645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99812
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: -1008.94979125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1562 0.7834 -1.2011 1.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8039 -145.9912 -147.6035 2.7979 0.0143 6.2443

JOB |

Energies

Energy Value Units
SCF Done: -1008.94974239 Eh
Zero-point correction 0.523898 Eh
Thermal correction to Energy 0.553731 Eh
Thermal correction to Enthalpy 0.554675 Eh
Thermal correction to Gibbs Free Energy 0.459652 Eh
Sum of electronic and zero-point Energies -1008.425844 Eh
Sum of electronic and thermal Energies -1008.396011 Eh
Sum of electronic and thermal Enthalpies -1008.395067 Eh
Sum of electronic and thermal Free Energies -1008.490091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2248 0.7206 1.2293 1.4426

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1444 -145.0772 -148.3271 -3.0103 -0.5243 -6.1062

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