GENERAL INFO

Title: 000175767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 O 3
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: -810.576246427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3368 -0.3321 -0.4479 4.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2647 -111.0558 -110.8952 0.5561 -0.5446 0.0292

JOB |

Energies

Energy Value Units
SCF Done: -810.576230132 Eh
Zero-point correction 0.366049 Eh
Thermal correction to Energy 0.382186 Eh
Thermal correction to Enthalpy 0.383130 Eh
Thermal correction to Gibbs Free Energy 0.322063 Eh
Sum of electronic and zero-point Energies -810.210181 Eh
Sum of electronic and thermal Energies -810.194045 Eh
Sum of electronic and thermal Enthalpies -810.193100 Eh
Sum of electronic and thermal Free Energies -810.254167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3414 -0.2259 -0.4774 4.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8632 -111.0639 -110.9183 0.9329 -0.2723 -0.0195

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