GENERAL INFO

Title: 000238271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145666
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: -778.315496078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6317 1.3019 -0.9732 1.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5048 -118.0090 -115.8776 -4.6834 3.4416 3.9330

JOB |

Energies

Energy Value Units
SCF Done: -778.315398357 Eh
Zero-point correction 0.448914 Eh
Thermal correction to Energy 0.471552 Eh
Thermal correction to Enthalpy 0.472496 Eh
Thermal correction to Gibbs Free Energy 0.393413 Eh
Sum of electronic and zero-point Energies -777.866484 Eh
Sum of electronic and thermal Energies -777.843846 Eh
Sum of electronic and thermal Enthalpies -777.842902 Eh
Sum of electronic and thermal Free Energies -777.921985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6313 0.9344 -1.3303 1.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4244 -115.4410 -118.5050 -3.4675 4.7852 3.8095

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