GENERAL INFO

Title: 000158134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -967.349008236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7911 -1.2936 1.3664 2.0411

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6114 -140.6165 -136.4326 -1.8241 3.9113 5.7549

JOB |

Energies

Energy Value Units
SCF Done: -967.348936344 Eh
Zero-point correction 0.453210 Eh
Thermal correction to Energy 0.478776 Eh
Thermal correction to Enthalpy 0.479720 Eh
Thermal correction to Gibbs Free Energy 0.395193 Eh
Sum of electronic and zero-point Energies -966.895727 Eh
Sum of electronic and thermal Energies -966.870160 Eh
Sum of electronic and thermal Enthalpies -966.869216 Eh
Sum of electronic and thermal Free Energies -966.953743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8274 1.1328 1.4822 2.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9276 -134.0913 -142.6706 4.1279 2.2403 -4.8866

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