GENERAL INFO

Title: 000024113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17871
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: -698.537423148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6801 -0.2792 2.3532 2.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9334 -98.6396 -98.4901 1.8236 -3.1859 -0.6857

JOB |

Energies

Energy Value Units
SCF Done: -698.537407270 Eh
Zero-point correction 0.368592 Eh
Thermal correction to Energy 0.389896 Eh
Thermal correction to Enthalpy 0.390840 Eh
Thermal correction to Gibbs Free Energy 0.315908 Eh
Sum of electronic and zero-point Energies -698.168815 Eh
Sum of electronic and thermal Energies -698.147511 Eh
Sum of electronic and thermal Enthalpies -698.146567 Eh
Sum of electronic and thermal Free Energies -698.221499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7416 0.3176 2.3030 2.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9972 -98.6135 -98.4695 1.9295 3.1446 0.6643

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