GENERAL INFO

Title: 000292630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H36O
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: -743.592729118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0865 1.9408 0.0026 2.2242

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3400 -127.6921 -116.6544 -11.9117 -2.4022 0.1450

JOB |

Energies

Energy Value Units
SCF Done: -743.592724108 Eh
Zero-point correction 0.496400 Eh
Thermal correction to Energy 0.521269 Eh
Thermal correction to Enthalpy 0.522214 Eh
Thermal correction to Gibbs Free Energy 0.437712 Eh
Sum of electronic and zero-point Energies -743.096324 Eh
Sum of electronic and thermal Energies -743.071455 Eh
Sum of electronic and thermal Enthalpies -743.070511 Eh
Sum of electronic and thermal Free Energies -743.155012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0693 1.9498 0.0462 2.2242

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1642 -127.9511 -116.6612 -11.8906 -2.6943 -0.1732

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