GENERAL INFO

Title: 000249492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O
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: -619.860335892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6329 1.4514 -0.8533 1.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1089 -85.5963 -93.3660 0.8126 1.9333 0.4348

JOB |

Energies

Energy Value Units
SCF Done: -619.860343999 Eh
Zero-point correction 0.304327 Eh
Thermal correction to Energy 0.319677 Eh
Thermal correction to Enthalpy 0.320621 Eh
Thermal correction to Gibbs Free Energy 0.260054 Eh
Sum of electronic and zero-point Energies -619.556017 Eh
Sum of electronic and thermal Energies -619.540667 Eh
Sum of electronic and thermal Enthalpies -619.539723 Eh
Sum of electronic and thermal Free Energies -619.600290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5951 1.5029 0.7886 1.7986

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3977 -85.8428 -93.2894 -1.1458 1.7903 -0.7547

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