GENERAL INFO

Title: 000229794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O2
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: -698.622993260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5015 -0.8372 -1.5670 1.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9935 -97.9101 -105.0314 4.5556 0.1938 -4.1115

JOB |

Energies

Energy Value Units
SCF Done: -698.623115243 Eh
Zero-point correction 0.375549 Eh
Thermal correction to Energy 0.393335 Eh
Thermal correction to Enthalpy 0.394279 Eh
Thermal correction to Gibbs Free Energy 0.327524 Eh
Sum of electronic and zero-point Energies -698.247566 Eh
Sum of electronic and thermal Energies -698.229781 Eh
Sum of electronic and thermal Enthalpies -698.228836 Eh
Sum of electronic and thermal Free Energies -698.295591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5095 0.7889 -1.5891 1.8459

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5653 -98.2583 -105.2590 4.4246 -0.4126 4.0874

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