GENERAL INFO

Title: 000092280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: -775.869095709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9141 0.8451 -1.0331 2.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9481 -109.7643 -110.0670 9.2689 -11.5689 0.6027

JOB |

Energies

Energy Value Units
SCF Done: -775.869083389 Eh
Zero-point correction 0.402602 Eh
Thermal correction to Energy 0.425298 Eh
Thermal correction to Enthalpy 0.426242 Eh
Thermal correction to Gibbs Free Energy 0.344227 Eh
Sum of electronic and zero-point Energies -775.466481 Eh
Sum of electronic and thermal Energies -775.443785 Eh
Sum of electronic and thermal Enthalpies -775.442841 Eh
Sum of electronic and thermal Free Energies -775.524857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9165 -0.7953 1.0675 2.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8122 -109.8020 -109.9582 -8.6909 11.8658 0.5898

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