GENERAL INFO

Title: 000138943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71665
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: -778.316926554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8440 -1.5386 0.0059 1.7549

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1983 -120.9165 -112.1990 5.6130 -0.0006 0.0534

JOB |

Energies

Energy Value Units
SCF Done: -778.316927037 Eh
Zero-point correction 0.448873 Eh
Thermal correction to Energy 0.473013 Eh
Thermal correction to Enthalpy 0.473957 Eh
Thermal correction to Gibbs Free Energy 0.392307 Eh
Sum of electronic and zero-point Energies -777.868054 Eh
Sum of electronic and thermal Energies -777.843914 Eh
Sum of electronic and thermal Enthalpies -777.842970 Eh
Sum of electronic and thermal Free Energies -777.924620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8353 1.5434 -0.0034 1.7550

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1476 -120.7970 -112.1988 -5.8456 0.0094 0.0128

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