GENERAL INFO

Title: 000086028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53896
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: -775.871717070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0977 0.4481 3.4245 4.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5628 -109.7671 -112.3788 -5.7420 5.2867 0.4130

JOB |

Energies

Energy Value Units
SCF Done: -775.871675780 Eh
Zero-point correction 0.404014 Eh
Thermal correction to Energy 0.425906 Eh
Thermal correction to Enthalpy 0.426851 Eh
Thermal correction to Gibbs Free Energy 0.353683 Eh
Sum of electronic and zero-point Energies -775.467661 Eh
Sum of electronic and thermal Energies -775.445769 Eh
Sum of electronic and thermal Enthalpies -775.444825 Eh
Sum of electronic and thermal Free Energies -775.517992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1002 -1.0906 -3.2746 4.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3275 -109.9877 -112.9573 4.7556 -6.7278 0.0815

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