GENERAL INFO

Title: 000028169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 O 2
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: -698.587911785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2852 -1.5892 0.7193 2.1668

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4731 -106.0957 -98.1423 15.7515 -6.2974 2.1839

JOB |

Energies

Energy Value Units
SCF Done: -698.587898310 Eh
Zero-point correction 0.370368 Eh
Thermal correction to Energy 0.390804 Eh
Thermal correction to Enthalpy 0.391748 Eh
Thermal correction to Gibbs Free Energy 0.315628 Eh
Sum of electronic and zero-point Energies -698.217530 Eh
Sum of electronic and thermal Energies -698.197095 Eh
Sum of electronic and thermal Enthalpies -698.196150 Eh
Sum of electronic and thermal Free Energies -698.272270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2607 -1.6177 0.6990 2.1668

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9580 -106.6605 -98.0283 15.8277 -6.0380 2.1166

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