GENERAL INFO

Title: 000228128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O
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: -623.445993094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6453 2.6158 -1.3550 3.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7156 -99.9257 -96.1904 11.9729 -6.9558 3.4004

JOB |

Energies

Energy Value Units
SCF Done: -623.445961032 Eh
Zero-point correction 0.369328 Eh
Thermal correction to Energy 0.387124 Eh
Thermal correction to Enthalpy 0.388068 Eh
Thermal correction to Gibbs Free Energy 0.322980 Eh
Sum of electronic and zero-point Energies -623.076633 Eh
Sum of electronic and thermal Energies -623.058837 Eh
Sum of electronic and thermal Enthalpies -623.057893 Eh
Sum of electronic and thermal Free Energies -623.122981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5908 2.7027 1.2452 3.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4590 -100.7136 -95.9211 -12.5403 -6.4876 -3.3759

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