GENERAL INFO

Title: 000243122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO
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: -709.641365180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3649 -1.0548 -1.6649 5.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7227 -86.2012 -103.4156 -13.4986 14.6652 -5.9179

JOB |

Energies

Energy Value Units
SCF Done: -709.641311702 Eh
Zero-point correction 0.261206 Eh
Thermal correction to Energy 0.275591 Eh
Thermal correction to Enthalpy 0.276535 Eh
Thermal correction to Gibbs Free Energy 0.219923 Eh
Sum of electronic and zero-point Energies -709.380106 Eh
Sum of electronic and thermal Energies -709.365720 Eh
Sum of electronic and thermal Enthalpies -709.364776 Eh
Sum of electronic and thermal Free Energies -709.421388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3325 0.4973 1.9954 5.7152

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0238 -82.6837 -104.8745 16.0596 -6.8094 3.9259

Report data Creative Commons License
This HTML file Creative Commons License