GENERAL INFO

Title: 000228919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30O2
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: -777.060805025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0783 0.7418 1.4346 2.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2650 -117.4155 -111.1619 5.0269 7.1245 -1.3282

JOB |

Energies

Energy Value Units
SCF Done: -777.060784920 Eh
Zero-point correction 0.428467 Eh
Thermal correction to Energy 0.450445 Eh
Thermal correction to Enthalpy 0.451389 Eh
Thermal correction to Gibbs Free Energy 0.374378 Eh
Sum of electronic and zero-point Energies -776.632318 Eh
Sum of electronic and thermal Energies -776.610340 Eh
Sum of electronic and thermal Enthalpies -776.609395 Eh
Sum of electronic and thermal Free Energies -776.686407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0790 -0.8858 -1.3494 2.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4696 -117.6903 -110.9052 -5.6609 -6.4854 -0.6435

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