GENERAL INFO

Title: 000279658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NO5
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: -899.609456644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4790 -2.3918 0.3160 2.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7282 -104.4815 -112.0279 -1.9811 14.4625 -0.5541

JOB |

Energies

Energy Value Units
SCF Done: -899.609442854 Eh
Zero-point correction 0.323136 Eh
Thermal correction to Energy 0.344096 Eh
Thermal correction to Enthalpy 0.345040 Eh
Thermal correction to Gibbs Free Energy 0.271752 Eh
Sum of electronic and zero-point Energies -899.286306 Eh
Sum of electronic and thermal Energies -899.265347 Eh
Sum of electronic and thermal Enthalpies -899.264403 Eh
Sum of electronic and thermal Free Energies -899.337691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3520 2.4319 0.1160 2.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5433 -105.1141 -111.9921 -2.8969 -14.3086 -1.0120

Report data Creative Commons License
This HTML file Creative Commons License