GENERAL INFO

Title: 000246938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30O3
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: -852.242644839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6525 -2.7522 -0.2005 3.2165

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4033 -128.3332 -117.6585 -2.3585 -0.2869 -0.8871

JOB |

Energies

Energy Value Units
SCF Done: -852.242626063 Eh
Zero-point correction 0.430927 Eh
Thermal correction to Energy 0.455937 Eh
Thermal correction to Enthalpy 0.456881 Eh
Thermal correction to Gibbs Free Energy 0.369982 Eh
Sum of electronic and zero-point Energies -851.811699 Eh
Sum of electronic and thermal Energies -851.786689 Eh
Sum of electronic and thermal Enthalpies -851.785745 Eh
Sum of electronic and thermal Free Energies -851.872644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6320 -2.7716 0.0210 3.2165

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4277 -127.5953 -117.5867 -2.0044 -0.0015 0.0111

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