GENERAL INFO

Title: 000111205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88604
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: -775.848359612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0258 2.2264 0.2591 2.4650

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6026 -116.3073 -108.8026 -3.0387 -6.5196 -3.4554

JOB |

Energies

Energy Value Units
SCF Done: -775.848332341 Eh
Zero-point correction 0.401003 Eh
Thermal correction to Energy 0.424405 Eh
Thermal correction to Enthalpy 0.425349 Eh
Thermal correction to Gibbs Free Energy 0.346000 Eh
Sum of electronic and zero-point Energies -775.447329 Eh
Sum of electronic and thermal Energies -775.423928 Eh
Sum of electronic and thermal Enthalpies -775.422983 Eh
Sum of electronic and thermal Free Energies -775.502332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0786 -2.1786 -0.4072 2.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4662 -115.8327 -109.5287 1.7846 6.3735 -4.0224

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