GENERAL INFO

Title: 000061015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45169
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: -778.309667075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7327 1.6601 -0.2036 1.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2418 -122.3568 -112.1803 -5.3210 0.6659 1.2407

JOB |

Energies

Energy Value Units
SCF Done: -778.309499728 Eh
Zero-point correction 0.449356 Eh
Thermal correction to Energy 0.473077 Eh
Thermal correction to Enthalpy 0.474021 Eh
Thermal correction to Gibbs Free Energy 0.387254 Eh
Sum of electronic and zero-point Energies -777.860144 Eh
Sum of electronic and thermal Energies -777.836423 Eh
Sum of electronic and thermal Enthalpies -777.835479 Eh
Sum of electronic and thermal Free Energies -777.922246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7342 -1.6717 0.0207 1.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1605 -122.5669 -112.0301 5.4115 -0.1204 0.0361

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