GENERAL INFO

Title: 000200747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 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: -1006.63136978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3194 0.7053 -0.0690 2.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.5134 -137.9810 -145.3906 -1.2758 -22.4497 1.5292

JOB |

Energies

Energy Value Units
SCF Done: -1006.63143980 Eh
Zero-point correction 0.489906 Eh
Thermal correction to Energy 0.513559 Eh
Thermal correction to Enthalpy 0.514503 Eh
Thermal correction to Gibbs Free Energy 0.438617 Eh
Sum of electronic and zero-point Energies -1006.141534 Eh
Sum of electronic and thermal Energies -1006.117881 Eh
Sum of electronic and thermal Enthalpies -1006.116937 Eh
Sum of electronic and thermal Free Energies -1006.192823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3134 -0.7214 0.0958 2.4251

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.6105 -137.9378 -145.6054 1.2456 22.6006 1.5032

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