GENERAL INFO

Title: 000276378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177617
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: -698.588118003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7064 -1.4762 0.4773 3.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6356 -102.3180 -100.0844 -2.6744 1.0068 -1.0355

JOB |

Energies

Energy Value Units
SCF Done: -698.588158014 Eh
Zero-point correction 0.379087 Eh
Thermal correction to Energy 0.395472 Eh
Thermal correction to Enthalpy 0.396416 Eh
Thermal correction to Gibbs Free Energy 0.337290 Eh
Sum of electronic and zero-point Energies -698.209071 Eh
Sum of electronic and thermal Energies -698.192686 Eh
Sum of electronic and thermal Enthalpies -698.191742 Eh
Sum of electronic and thermal Free Energies -698.250868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7074 1.1549 -1.0321 3.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5093 -102.7471 -99.7092 2.2466 -1.8395 0.0630

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