GENERAL INFO

Title: 000244546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149147
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: -694.767758266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9355 0.9626 -1.2125 1.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7353 -99.9844 -98.7770 2.5334 -10.5578 1.0749

JOB |

Energies

Energy Value Units
SCF Done: -694.767813884 Eh
Zero-point correction 0.292488 Eh
Thermal correction to Energy 0.308392 Eh
Thermal correction to Enthalpy 0.309336 Eh
Thermal correction to Gibbs Free Energy 0.248880 Eh
Sum of electronic and zero-point Energies -694.475326 Eh
Sum of electronic and thermal Energies -694.459422 Eh
Sum of electronic and thermal Enthalpies -694.458477 Eh
Sum of electronic and thermal Free Energies -694.518934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9467 1.0489 1.1288 1.8085

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2822 -99.9749 -99.5484 -3.2739 -9.8834 -0.8917

Report data Creative Commons License
This HTML file Creative Commons License