GENERAL INFO

Title: 000111694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88376
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: -775.884768524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3094 -0.9637 1.9639 5.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1285 -103.2206 -113.7833 4.3766 -13.4159 0.3406

JOB |

Energies

Energy Value Units
SCF Done: -775.884753214 Eh
Zero-point correction 0.405574 Eh
Thermal correction to Energy 0.426646 Eh
Thermal correction to Enthalpy 0.427590 Eh
Thermal correction to Gibbs Free Energy 0.352191 Eh
Sum of electronic and zero-point Energies -775.479179 Eh
Sum of electronic and thermal Energies -775.458107 Eh
Sum of electronic and thermal Enthalpies -775.457163 Eh
Sum of electronic and thermal Free Energies -775.532563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3038 1.0545 1.9322 5.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5078 -103.2843 -113.8026 5.3145 13.8076 -0.8096

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