GENERAL INFO

Title: 000278656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O2
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: -769.937006919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1115 -0.3715 0.0058 1.1720

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3209 -107.7345 -102.7759 -11.3919 0.0730 0.0147

JOB |

Energies

Energy Value Units
SCF Done: -769.937000183 Eh
Zero-point correction 0.293313 Eh
Thermal correction to Energy 0.311997 Eh
Thermal correction to Enthalpy 0.312941 Eh
Thermal correction to Gibbs Free Energy 0.245607 Eh
Sum of electronic and zero-point Energies -769.643687 Eh
Sum of electronic and thermal Energies -769.625004 Eh
Sum of electronic and thermal Enthalpies -769.624059 Eh
Sum of electronic and thermal Free Energies -769.691393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1037 -0.3941 0.0039 1.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9550 -107.2493 -102.7762 -11.7086 0.0231 -0.0014

Report data Creative Commons License
This HTML file Creative Commons License