GENERAL INFO

Title: 000243691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H32O2
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: -778.310262155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2471 -1.4206 0.6468 1.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2115 -118.9784 -113.7413 -12.6942 5.7102 3.1732

JOB |

Energies

Energy Value Units
SCF Done: -778.310215467 Eh
Zero-point correction 0.450182 Eh
Thermal correction to Energy 0.473446 Eh
Thermal correction to Enthalpy 0.474391 Eh
Thermal correction to Gibbs Free Energy 0.393974 Eh
Sum of electronic and zero-point Energies -777.860034 Eh
Sum of electronic and thermal Energies -777.836769 Eh
Sum of electronic and thermal Enthalpies -777.835825 Eh
Sum of electronic and thermal Free Energies -777.916241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2427 -1.5626 0.0764 1.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3576 -120.5822 -112.2664 -14.0713 0.6018 0.3793

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