GENERAL INFO

Title: 000251226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154252
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: -623.388259035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1108 -0.3674 -0.3137 1.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6262 -98.1699 -93.3651 -2.3230 3.4333 -0.7910

JOB |

Energies

Energy Value Units
SCF Done: -623.388216224 Eh
Zero-point correction 0.365772 Eh
Thermal correction to Energy 0.385092 Eh
Thermal correction to Enthalpy 0.386036 Eh
Thermal correction to Gibbs Free Energy 0.317682 Eh
Sum of electronic and zero-point Energies -623.022444 Eh
Sum of electronic and thermal Energies -623.003124 Eh
Sum of electronic and thermal Enthalpies -623.002180 Eh
Sum of electronic and thermal Free Energies -623.070534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0933 -0.4203 0.3086 1.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4857 -98.0668 -93.3816 2.3058 3.5160 0.6201

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