GENERAL INFO

Title: 000008906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8419
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: -777.091778841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9360 0.5935 -1.0845 2.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6978 -106.5164 -115.3225 8.8419 -8.2489 -1.1209

JOB |

Energies

Energy Value Units
SCF Done: -777.091797867 Eh
Zero-point correction 0.427211 Eh
Thermal correction to Energy 0.450542 Eh
Thermal correction to Enthalpy 0.451486 Eh
Thermal correction to Gibbs Free Energy 0.369907 Eh
Sum of electronic and zero-point Energies -776.664587 Eh
Sum of electronic and thermal Energies -776.641256 Eh
Sum of electronic and thermal Enthalpies -776.640312 Eh
Sum of electronic and thermal Free Energies -776.721891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9328 0.6600 1.0511 2.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4069 -106.3942 -115.4770 -9.4603 -7.9274 0.5205

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