GENERAL INFO

Title: 000236366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136450
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: -777.026056569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2455 0.5958 0.4356 2.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0680 -110.6485 -117.7148 -2.4122 -3.5504 3.9907

JOB |

Energies

Energy Value Units
SCF Done: -777.026042688 Eh
Zero-point correction 0.423305 Eh
Thermal correction to Energy 0.447887 Eh
Thermal correction to Enthalpy 0.448831 Eh
Thermal correction to Gibbs Free Energy 0.366364 Eh
Sum of electronic and zero-point Energies -776.602737 Eh
Sum of electronic and thermal Energies -776.578156 Eh
Sum of electronic and thermal Enthalpies -776.577212 Eh
Sum of electronic and thermal Free Energies -776.659679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8620 2.0516 0.7974 2.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0086 -106.1602 -116.2793 2.3296 4.9021 5.0330

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