GENERAL INFO

Title: 000145675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -968.570858678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9353 1.0246 3.1382 5.1366

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8269 -135.0915 -143.2573 -4.9021 6.6100 -2.7080

JOB |

Energies

Energy Value Units
SCF Done: -968.570880538 Eh
Zero-point correction 0.484707 Eh
Thermal correction to Energy 0.507251 Eh
Thermal correction to Enthalpy 0.508195 Eh
Thermal correction to Gibbs Free Energy 0.435587 Eh
Sum of electronic and zero-point Energies -968.086174 Eh
Sum of electronic and thermal Energies -968.063630 Eh
Sum of electronic and thermal Enthalpies -968.062686 Eh
Sum of electronic and thermal Free Energies -968.135294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9259 1.0720 3.1342 5.1366

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6590 -135.2209 -143.2875 -4.9663 7.3661 -2.7837

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