GENERAL INFO

Title: 000258081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25NO4
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: -979.093181534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8203 -1.4419 -2.1322 7.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1152 -120.7299 -120.9657 20.7445 1.9697 -6.5177

JOB |

Energies

Energy Value Units
SCF Done: -979.093124919 Eh
Zero-point correction 0.387193 Eh
Thermal correction to Energy 0.410832 Eh
Thermal correction to Enthalpy 0.411776 Eh
Thermal correction to Gibbs Free Energy 0.330342 Eh
Sum of electronic and zero-point Energies -978.705932 Eh
Sum of electronic and thermal Energies -978.682293 Eh
Sum of electronic and thermal Enthalpies -978.681348 Eh
Sum of electronic and thermal Free Energies -978.762783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9110 1.8413 1.4115 7.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3241 -118.5610 -131.8252 -12.1672 15.9791 1.6023

Report data Creative Commons License
This HTML file Creative Commons License