GENERAL INFO

Title: 000221941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24O
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: -660.306669918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1662 -0.3409 0.8365 1.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8986 -94.7410 -97.9370 -1.5773 0.7263 -5.7507

JOB |

Energies

Energy Value Units
SCF Done: -660.306668402 Eh
Zero-point correction 0.352653 Eh
Thermal correction to Energy 0.370624 Eh
Thermal correction to Enthalpy 0.371568 Eh
Thermal correction to Gibbs Free Energy 0.305810 Eh
Sum of electronic and zero-point Energies -659.954015 Eh
Sum of electronic and thermal Energies -659.936045 Eh
Sum of electronic and thermal Enthalpies -659.935100 Eh
Sum of electronic and thermal Free Energies -660.000858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1791 -0.3211 0.8261 1.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2691 -95.2391 -97.5078 -1.5312 0.4270 -5.8571

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