GENERAL INFO

Title: 000243718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147478
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: -699.788741226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0358 -0.3488 -0.1161 0.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7045 -97.9213 -103.0822 0.3858 3.5272 -1.9516

JOB |

Energies

Energy Value Units
SCF Done: -699.788691272 Eh
Zero-point correction 0.397080 Eh
Thermal correction to Energy 0.415730 Eh
Thermal correction to Enthalpy 0.416674 Eh
Thermal correction to Gibbs Free Energy 0.349386 Eh
Sum of electronic and zero-point Energies -699.391611 Eh
Sum of electronic and thermal Energies -699.372961 Eh
Sum of electronic and thermal Enthalpies -699.372017 Eh
Sum of electronic and thermal Free Energies -699.439305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2070 0.2828 -0.1152 0.3689

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1294 -98.4168 -103.1818 0.4621 -2.0034 3.4390

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