GENERAL INFO

Title: 000000985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 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: -778.315305765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4905 1.4380 0.0238 1.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8949 -122.2708 -112.5904 -11.6115 -0.1586 -0.1460

JOB |

Energies

Energy Value Units
SCF Done: -778.315324069 Eh
Zero-point correction 0.450784 Eh
Thermal correction to Energy 0.474616 Eh
Thermal correction to Enthalpy 0.475560 Eh
Thermal correction to Gibbs Free Energy 0.392552 Eh
Sum of electronic and zero-point Energies -777.864540 Eh
Sum of electronic and thermal Energies -777.840708 Eh
Sum of electronic and thermal Enthalpies -777.839764 Eh
Sum of electronic and thermal Free Energies -777.922772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4906 -1.4381 -0.0096 1.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0126 -122.2904 -112.5888 -11.7856 -0.1112 -0.0763

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