GENERAL INFO

Title: 000235947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30O2
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: -777.109646011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2361 1.5660 -0.8844 2.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6920 -116.6713 -109.5640 9.7576 -0.7327 3.5957

JOB |

Energies

Energy Value Units
SCF Done: -777.109638252 Eh
Zero-point correction 0.428416 Eh
Thermal correction to Energy 0.450473 Eh
Thermal correction to Enthalpy 0.451418 Eh
Thermal correction to Gibbs Free Energy 0.376255 Eh
Sum of electronic and zero-point Energies -776.681223 Eh
Sum of electronic and thermal Energies -776.659165 Eh
Sum of electronic and thermal Enthalpies -776.658221 Eh
Sum of electronic and thermal Free Energies -776.733384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1272 1.2543 -1.3851 2.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5567 -114.7074 -112.7747 9.1625 -3.8709 5.5706

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