GENERAL INFO

Title: 000102281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82158
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: -1007.72457310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1733 1.1533 -0.3441 1.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9929 -149.2821 -141.5026 9.4837 2.1432 -0.0186

JOB |

Energies

Energy Value Units
SCF Done: -1007.72452779 Eh
Zero-point correction 0.501491 Eh
Thermal correction to Energy 0.530864 Eh
Thermal correction to Enthalpy 0.531808 Eh
Thermal correction to Gibbs Free Energy 0.435258 Eh
Sum of electronic and zero-point Energies -1007.223037 Eh
Sum of electronic and thermal Energies -1007.193664 Eh
Sum of electronic and thermal Enthalpies -1007.192719 Eh
Sum of electronic and thermal Free Energies -1007.289270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1965 1.0900 0.5018 1.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5441 -148.6117 -141.6631 -9.6574 0.7284 -1.2411

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