GENERAL INFO

Title: 000220048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O
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: -694.775291630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9403 1.3008 0.0685 1.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9617 -98.4876 -103.1737 2.0631 -2.7460 -0.2534

JOB |

Energies

Energy Value Units
SCF Done: -694.775287609 Eh
Zero-point correction 0.291857 Eh
Thermal correction to Energy 0.307787 Eh
Thermal correction to Enthalpy 0.308731 Eh
Thermal correction to Gibbs Free Energy 0.247968 Eh
Sum of electronic and zero-point Energies -694.483431 Eh
Sum of electronic and thermal Energies -694.467501 Eh
Sum of electronic and thermal Enthalpies -694.466557 Eh
Sum of electronic and thermal Free Energies -694.527320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9549 1.2896 0.0766 1.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2784 -98.6244 -103.2021 2.4626 -2.6496 -0.2320

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