GENERAL INFO

Title: 000088663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 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: -777.088887772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6937 -0.5565 -1.2360 2.1694

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0699 -108.2821 -114.4370 2.7831 13.0270 -3.6047

JOB |

Energies

Energy Value Units
SCF Done: -777.088899694 Eh
Zero-point correction 0.426516 Eh
Thermal correction to Energy 0.450330 Eh
Thermal correction to Enthalpy 0.451274 Eh
Thermal correction to Gibbs Free Energy 0.365440 Eh
Sum of electronic and zero-point Energies -776.662384 Eh
Sum of electronic and thermal Energies -776.638570 Eh
Sum of electronic and thermal Enthalpies -776.637625 Eh
Sum of electronic and thermal Free Energies -776.723460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6949 -0.6890 -1.1654 2.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1570 -109.1499 -113.5265 4.1827 12.6518 -4.1675

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