GENERAL INFO

Title: 000171324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108062
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: -1007.81824729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8306 -1.0229 1.6201 2.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7467 -146.5028 -144.5962 9.3587 -4.9334 3.8437

JOB |

Energies

Energy Value Units
SCF Done: -1007.81826864 Eh
Zero-point correction 0.509579 Eh
Thermal correction to Energy 0.534385 Eh
Thermal correction to Enthalpy 0.535329 Eh
Thermal correction to Gibbs Free Energy 0.454907 Eh
Sum of electronic and zero-point Energies -1007.308689 Eh
Sum of electronic and thermal Energies -1007.283883 Eh
Sum of electronic and thermal Enthalpies -1007.282939 Eh
Sum of electronic and thermal Free Energies -1007.363362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8456 -1.0035 -1.6155 2.6501

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7154 -146.5163 -144.7256 -9.4230 -4.9513 -3.8451

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