GENERAL INFO

Title: 000237647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144347
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: -827.577647567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4882 -2.8433 -0.0944 3.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0526 -111.2060 -114.0122 -0.6893 -3.2908 -0.7981

JOB |

Energies

Energy Value Units
SCF Done: -827.577637839 Eh
Zero-point correction 0.360814 Eh
Thermal correction to Energy 0.378852 Eh
Thermal correction to Enthalpy 0.379796 Eh
Thermal correction to Gibbs Free Energy 0.314589 Eh
Sum of electronic and zero-point Energies -827.216824 Eh
Sum of electronic and thermal Energies -827.198786 Eh
Sum of electronic and thermal Enthalpies -827.197842 Eh
Sum of electronic and thermal Free Energies -827.263049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4997 2.8350 -0.1463 3.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7097 -111.1979 -114.0756 -0.3277 3.3100 0.7734

Report data Creative Commons License
This HTML file Creative Commons License