GENERAL INFO

Title: 000144388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77256
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: -775.901674516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4896 -1.2652 -0.3735 1.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3397 -116.8773 -110.2941 -2.6675 -0.7200 -2.4503

JOB |

Energies

Energy Value Units
SCF Done: -775.901613608 Eh
Zero-point correction 0.405411 Eh
Thermal correction to Energy 0.427029 Eh
Thermal correction to Enthalpy 0.427973 Eh
Thermal correction to Gibbs Free Energy 0.352611 Eh
Sum of electronic and zero-point Energies -775.496203 Eh
Sum of electronic and thermal Energies -775.474585 Eh
Sum of electronic and thermal Enthalpies -775.473640 Eh
Sum of electronic and thermal Free Energies -775.549002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4913 -0.8665 0.9941 1.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3172 -113.2289 -113.7607 -1.8416 1.9899 4.0015

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