GENERAL INFO

Title: 000055994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36778
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: -775.888744020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3806 4.7777 0.1637 4.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4136 -126.2281 -108.0737 8.6910 -1.8985 -1.7186

JOB |

Energies

Energy Value Units
SCF Done: -775.888633738 Eh
Zero-point correction 0.408312 Eh
Thermal correction to Energy 0.427776 Eh
Thermal correction to Enthalpy 0.428720 Eh
Thermal correction to Gibbs Free Energy 0.357781 Eh
Sum of electronic and zero-point Energies -775.480321 Eh
Sum of electronic and thermal Energies -775.460858 Eh
Sum of electronic and thermal Enthalpies -775.459914 Eh
Sum of electronic and thermal Free Energies -775.530853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4175 -4.7125 -0.7376 4.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9584 -125.5937 -108.6510 -9.4398 0.7349 -3.9686

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