GENERAL INFO

Title: 000241286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147048
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: -778.287558281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6868 0.8840 1.4620 2.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9984 -115.8282 -113.9859 7.2093 6.5138 -0.6570

JOB |

Energies

Energy Value Units
SCF Done: -778.287563470 Eh
Zero-point correction 0.452142 Eh
Thermal correction to Energy 0.474689 Eh
Thermal correction to Enthalpy 0.475633 Eh
Thermal correction to Gibbs Free Energy 0.395639 Eh
Sum of electronic and zero-point Energies -777.835421 Eh
Sum of electronic and thermal Energies -777.812875 Eh
Sum of electronic and thermal Enthalpies -777.811931 Eh
Sum of electronic and thermal Free Energies -777.891924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6873 0.9457 1.4224 2.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7266 -115.8918 -113.9296 7.5476 6.3063 -0.5764

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