GENERAL INFO

Title: 000082184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 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: -779.468946800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0082 0.0082

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0863 -119.4603 -114.7474 -41.0077 0.6269 0.0837

JOB |

Energies

Energy Value Units
SCF Done: -779.468949496 Eh
Zero-point correction 0.473419 Eh
Thermal correction to Energy 0.498136 Eh
Thermal correction to Enthalpy 0.499081 Eh
Thermal correction to Gibbs Free Energy 0.414590 Eh
Sum of electronic and zero-point Energies -778.995530 Eh
Sum of electronic and thermal Energies -778.970813 Eh
Sum of electronic and thermal Enthalpies -778.969869 Eh
Sum of electronic and thermal Free Energies -779.054360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0082 0.0082

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9200 -119.6282 -114.7458 -41.0012 0.0807 0.0007

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