GENERAL INFO

Title: 000255948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25NO5
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: -1016.21730339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1361 6.8400 -0.0638 7.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0447 -136.7970 -116.1230 12.7507 -4.3712 0.7600

JOB |

Energies

Energy Value Units
SCF Done: -1016.21734978 Eh
Zero-point correction 0.384892 Eh
Thermal correction to Energy 0.409335 Eh
Thermal correction to Enthalpy 0.410279 Eh
Thermal correction to Gibbs Free Energy 0.328122 Eh
Sum of electronic and zero-point Energies -1015.832458 Eh
Sum of electronic and thermal Energies -1015.808014 Eh
Sum of electronic and thermal Enthalpies -1015.807070 Eh
Sum of electronic and thermal Free Energies -1015.889228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3882 3.6853 -6.1093 7.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4732 -122.3139 -136.2527 3.8137 -13.2225 11.7494

Report data Creative Commons License
This HTML file Creative Commons License