GENERAL INFO

Title: 000037064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23401
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: -624.615550207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1322 1.7762 0.5940 1.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3540 -98.2913 -94.7353 14.5412 5.6752 -0.5333

JOB |

Energies

Energy Value Units
SCF Done: -624.615638492 Eh
Zero-point correction 0.389350 Eh
Thermal correction to Energy 0.409836 Eh
Thermal correction to Enthalpy 0.410780 Eh
Thermal correction to Gibbs Free Energy 0.336102 Eh
Sum of electronic and zero-point Energies -624.226288 Eh
Sum of electronic and thermal Energies -624.205803 Eh
Sum of electronic and thermal Enthalpies -624.204859 Eh
Sum of electronic and thermal Free Energies -624.279536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1290 1.8646 0.1791 1.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2823 -98.3986 -94.6911 15.3368 2.2469 0.2647

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