GENERAL INFO

Title: 000109421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85587
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: -775.877762123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5979 -0.8050 0.4787 1.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5321 -109.8442 -112.5442 3.8145 -4.5787 -2.9377

JOB |

Energies

Energy Value Units
SCF Done: -775.877750864 Eh
Zero-point correction 0.406698 Eh
Thermal correction to Energy 0.427114 Eh
Thermal correction to Enthalpy 0.428058 Eh
Thermal correction to Gibbs Free Energy 0.357949 Eh
Sum of electronic and zero-point Energies -775.471053 Eh
Sum of electronic and thermal Energies -775.450637 Eh
Sum of electronic and thermal Enthalpies -775.449692 Eh
Sum of electronic and thermal Free Energies -775.519802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6088 -0.7746 0.5132 1.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3442 -110.1331 -112.4282 3.6096 -4.5892 -3.0502

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