GENERAL INFO

Title: 000222354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129986
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: -698.586334664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2645 -1.1146 -1.2378 2.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0218 -101.3627 -101.7055 -2.3406 -0.6713 1.5070

JOB |

Energies

Energy Value Units
SCF Done: -698.586325107 Eh
Zero-point correction 0.376091 Eh
Thermal correction to Energy 0.393733 Eh
Thermal correction to Enthalpy 0.394677 Eh
Thermal correction to Gibbs Free Energy 0.330206 Eh
Sum of electronic and zero-point Energies -698.210234 Eh
Sum of electronic and thermal Energies -698.192592 Eh
Sum of electronic and thermal Enthalpies -698.191648 Eh
Sum of electronic and thermal Free Energies -698.256119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2752 -1.3063 1.0208 2.0916

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2234 -100.9127 -102.1214 2.5404 -0.3254 -1.4054

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