GENERAL INFO

Title: 000228310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142451
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: -698.620449768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7817 -0.4223 -1.1313 2.1524

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7074 -99.5032 -97.7147 -2.7794 -7.4779 -4.3267

JOB |

Energies

Energy Value Units
SCF Done: -698.620612388 Eh
Zero-point correction 0.373178 Eh
Thermal correction to Energy 0.392559 Eh
Thermal correction to Enthalpy 0.393503 Eh
Thermal correction to Gibbs Free Energy 0.323624 Eh
Sum of electronic and zero-point Energies -698.247435 Eh
Sum of electronic and thermal Energies -698.228054 Eh
Sum of electronic and thermal Enthalpies -698.227110 Eh
Sum of electronic and thermal Free Energies -698.296988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7071 0.5474 1.1911 2.1524

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9325 -100.1745 -98.0580 3.3755 7.7562 -4.7545

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