GENERAL INFO

Title: 000227777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NO
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: -865.415855824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4063 1.0249 -0.8359 3.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7831 -117.8457 -122.4818 5.7375 1.5675 4.0945

JOB |

Energies

Energy Value Units
SCF Done: -865.415761304 Eh
Zero-point correction 0.348451 Eh
Thermal correction to Energy 0.368455 Eh
Thermal correction to Enthalpy 0.369399 Eh
Thermal correction to Gibbs Free Energy 0.298132 Eh
Sum of electronic and zero-point Energies -865.067310 Eh
Sum of electronic and thermal Energies -865.047306 Eh
Sum of electronic and thermal Enthalpies -865.046362 Eh
Sum of electronic and thermal Free Energies -865.117629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2887 -1.0516 1.1958 3.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1062 -116.9453 -124.2217 -5.1350 -0.6950 2.5195

Report data Creative Commons License
This HTML file Creative Commons License