GENERAL INFO

Title: 000127256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67689
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: -775.848188372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6590 1.8690 -0.0580 1.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6713 -118.6273 -110.9544 -9.6956 0.2779 0.2601

JOB |

Energies

Energy Value Units
SCF Done: -775.848188804 Eh
Zero-point correction 0.404135 Eh
Thermal correction to Energy 0.427148 Eh
Thermal correction to Enthalpy 0.428092 Eh
Thermal correction to Gibbs Free Energy 0.346978 Eh
Sum of electronic and zero-point Energies -775.444054 Eh
Sum of electronic and thermal Energies -775.421041 Eh
Sum of electronic and thermal Enthalpies -775.420097 Eh
Sum of electronic and thermal Free Energies -775.501211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6581 -1.8702 0.0077 1.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8936 -118.7180 -110.9458 9.3756 -0.0320 0.0318

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