GENERAL INFO

Title: 000116735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 O 1
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: -624.613257730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5209 0.4112 -1.4543 1.5986

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5481 -94.5555 -94.9163 -1.2611 -1.4548 -1.7663

JOB |

Energies

Energy Value Units
SCF Done: -624.613244841 Eh
Zero-point correction 0.388952 Eh
Thermal correction to Energy 0.409043 Eh
Thermal correction to Enthalpy 0.409987 Eh
Thermal correction to Gibbs Free Energy 0.337933 Eh
Sum of electronic and zero-point Energies -624.224293 Eh
Sum of electronic and thermal Energies -624.204202 Eh
Sum of electronic and thermal Enthalpies -624.203258 Eh
Sum of electronic and thermal Free Energies -624.275312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4848 -0.4173 1.4649 1.5985

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5362 -94.6904 -94.8593 1.3552 1.2971 -1.7917

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