GENERAL INFO

Title: 000181171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106332
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: -778.309277984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3374 1.3096 1.3938 1.9420

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4728 -113.6801 -119.0178 -3.8772 0.8778 -6.4615

JOB |

Energies

Energy Value Units
SCF Done: -778.309326809 Eh
Zero-point correction 0.450035 Eh
Thermal correction to Energy 0.473181 Eh
Thermal correction to Enthalpy 0.474125 Eh
Thermal correction to Gibbs Free Energy 0.395790 Eh
Sum of electronic and zero-point Energies -777.859292 Eh
Sum of electronic and thermal Energies -777.836146 Eh
Sum of electronic and thermal Enthalpies -777.835201 Eh
Sum of electronic and thermal Free Energies -777.913537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1592 1.5651 1.1392 1.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4534 -118.0005 -116.9430 -1.5096 3.6201 -6.1434

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