GENERAL INFO

Title: 000169366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 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: -778.289164749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2079 3.3195 -0.5463 3.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2480 -125.4407 -114.1326 -0.7883 -2.2619 0.6137

JOB |

Energies

Energy Value Units
SCF Done: -778.289182697 Eh
Zero-point correction 0.449917 Eh
Thermal correction to Energy 0.473455 Eh
Thermal correction to Enthalpy 0.474399 Eh
Thermal correction to Gibbs Free Energy 0.395209 Eh
Sum of electronic and zero-point Energies -777.839266 Eh
Sum of electronic and thermal Energies -777.815728 Eh
Sum of electronic and thermal Enthalpies -777.814783 Eh
Sum of electronic and thermal Free Energies -777.893974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7540 3.3486 -0.9969 3.5743

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4885 -125.5785 -114.1107 0.4468 -2.3559 1.8233

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