GENERAL INFO

Title: 000028016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 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: -777.089960707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3972 -1.6696 -0.5068 2.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5598 -119.0237 -110.5581 -18.7435 -4.6759 -1.2985

JOB |

Energies

Energy Value Units
SCF Done: -777.089936869 Eh
Zero-point correction 0.426134 Eh
Thermal correction to Energy 0.448408 Eh
Thermal correction to Enthalpy 0.449352 Eh
Thermal correction to Gibbs Free Energy 0.370060 Eh
Sum of electronic and zero-point Energies -776.663803 Eh
Sum of electronic and thermal Energies -776.641529 Eh
Sum of electronic and thermal Enthalpies -776.640585 Eh
Sum of electronic and thermal Free Energies -776.719877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3910 -1.7456 0.1212 2.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5313 -119.3811 -110.4013 19.4306 -0.3660 -0.7590

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