GENERAL INFO

Title: 000226407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O
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: -657.944130332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9787 -0.9890 0.0842 4.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7246 -89.0224 -98.2506 -3.9576 -0.5566 0.7512

JOB |

Energies

Energy Value Units
SCF Done: -657.944129554 Eh
Zero-point correction 0.307403 Eh
Thermal correction to Energy 0.324047 Eh
Thermal correction to Enthalpy 0.324991 Eh
Thermal correction to Gibbs Free Energy 0.264284 Eh
Sum of electronic and zero-point Energies -657.636726 Eh
Sum of electronic and thermal Energies -657.620083 Eh
Sum of electronic and thermal Enthalpies -657.619138 Eh
Sum of electronic and thermal Free Energies -657.679846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9751 -1.0018 0.1022 4.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9904 -89.1146 -98.2421 -4.1801 -0.5332 0.7791

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