GENERAL INFO

Title: 000205983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H38O
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: -820.863124983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8834 2.5973 0.0168 2.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5722 -148.9486 -126.0524 -12.1050 1.3591 -1.2925

JOB |

Energies

Energy Value Units
SCF Done: -820.863122392 Eh
Zero-point correction 0.529032 Eh
Thermal correction to Energy 0.555812 Eh
Thermal correction to Enthalpy 0.556756 Eh
Thermal correction to Gibbs Free Energy 0.466494 Eh
Sum of electronic and zero-point Energies -820.334090 Eh
Sum of electronic and thermal Energies -820.307310 Eh
Sum of electronic and thermal Enthalpies -820.306366 Eh
Sum of electronic and thermal Free Energies -820.396629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8758 2.5998 -0.0300 2.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5655 -149.4094 -126.0210 -12.1911 1.5765 -0.8795

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