GENERAL INFO

Title: 000242375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28O2
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: -699.789704555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2110 -0.0195 -0.1371 2.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1856 -99.6741 -103.5010 1.5494 0.6337 1.1258

JOB |

Energies

Energy Value Units
SCF Done: -699.789708375 Eh
Zero-point correction 0.394323 Eh
Thermal correction to Energy 0.414318 Eh
Thermal correction to Enthalpy 0.415262 Eh
Thermal correction to Gibbs Free Energy 0.346026 Eh
Sum of electronic and zero-point Energies -699.395385 Eh
Sum of electronic and thermal Energies -699.375391 Eh
Sum of electronic and thermal Enthalpies -699.374447 Eh
Sum of electronic and thermal Free Energies -699.443682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2114 0.0306 0.1294 2.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0304 -99.6385 -103.5439 -1.4600 -0.6480 1.0537

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