GENERAL INFO

Title: 000206049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO2
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: -825.239210818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7185 -0.1678 1.1335 2.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0818 -112.9053 -108.4020 -4.3578 3.5566 6.8085

JOB |

Energies

Energy Value Units
SCF Done: -825.239173733 Eh
Zero-point correction 0.309876 Eh
Thermal correction to Energy 0.329218 Eh
Thermal correction to Enthalpy 0.330162 Eh
Thermal correction to Gibbs Free Energy 0.260386 Eh
Sum of electronic and zero-point Energies -824.929298 Eh
Sum of electronic and thermal Energies -824.909956 Eh
Sum of electronic and thermal Enthalpies -824.909012 Eh
Sum of electronic and thermal Free Energies -824.978788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7584 0.3628 -0.9820 2.9504

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0259 -115.1030 -105.8975 4.9502 -2.7091 5.2880

Report data Creative Commons License
This HTML file Creative Commons License