GENERAL INFO

Title: 000229897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O2
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: -734.276941753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5453 0.4477 -1.2542 1.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2268 -97.4537 -109.9236 0.5956 1.0263 4.5278

JOB |

Energies

Energy Value Units
SCF Done: -734.276910029 Eh
Zero-point correction 0.333363 Eh
Thermal correction to Energy 0.351668 Eh
Thermal correction to Enthalpy 0.352612 Eh
Thermal correction to Gibbs Free Energy 0.284943 Eh
Sum of electronic and zero-point Energies -733.943547 Eh
Sum of electronic and thermal Energies -733.925242 Eh
Sum of electronic and thermal Enthalpies -733.924298 Eh
Sum of electronic and thermal Free Energies -733.991967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5439 -0.2408 -1.3106 1.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5534 -96.5968 -110.7818 1.0053 0.2487 -3.0646

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