GENERAL INFO

Title: 000296371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186336
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: -778.273158506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0824 -0.6141 -0.6329 0.8857

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9583 -111.5819 -119.8237 -2.4329 6.6219 1.8559

JOB |

Energies

Energy Value Units
SCF Done: -778.272970413 Eh
Zero-point correction 0.451925 Eh
Thermal correction to Energy 0.474486 Eh
Thermal correction to Enthalpy 0.475430 Eh
Thermal correction to Gibbs Free Energy 0.401835 Eh
Sum of electronic and zero-point Energies -777.821045 Eh
Sum of electronic and thermal Energies -777.798485 Eh
Sum of electronic and thermal Enthalpies -777.797541 Eh
Sum of electronic and thermal Free Energies -777.871136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1403 -0.6175 -0.6196 0.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1493 -111.2001 -119.9609 -1.4862 6.8005 1.1829

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