GENERAL INFO

Title: 000228987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141924
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: -619.857692754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0170 -2.1118 -0.5532 3.7240

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0537 -91.5015 -93.1072 -11.8800 -5.9034 1.2560

JOB |

Energies

Energy Value Units
SCF Done: -619.857661853 Eh
Zero-point correction 0.300687 Eh
Thermal correction to Energy 0.317292 Eh
Thermal correction to Enthalpy 0.318236 Eh
Thermal correction to Gibbs Free Energy 0.255512 Eh
Sum of electronic and zero-point Energies -619.556975 Eh
Sum of electronic and thermal Energies -619.540370 Eh
Sum of electronic and thermal Enthalpies -619.539426 Eh
Sum of electronic and thermal Free Energies -619.602150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1346 -1.9963 -0.2406 3.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7066 -89.4714 -93.5521 -11.5924 -3.9698 1.0676

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