GENERAL INFO

Title: 000237648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO2
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: -827.578872199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8153 0.1177 0.0039 0.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4147 -112.4750 -117.5834 13.2105 -2.9394 2.3371

JOB |

Energies

Energy Value Units
SCF Done: -827.578872294 Eh
Zero-point correction 0.361097 Eh
Thermal correction to Energy 0.379070 Eh
Thermal correction to Enthalpy 0.380014 Eh
Thermal correction to Gibbs Free Energy 0.315194 Eh
Sum of electronic and zero-point Energies -827.217775 Eh
Sum of electronic and thermal Energies -827.199803 Eh
Sum of electronic and thermal Enthalpies -827.198859 Eh
Sum of electronic and thermal Free Energies -827.263679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8155 -0.1157 0.0034 0.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5085 -112.4458 -117.6933 13.0886 3.1337 -2.2713

Report data Creative Commons License
This HTML file Creative Commons License