GENERAL INFO

Title: 000117591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 N 1 O 4
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: -748.301381987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5615 -2.7184 2.3412 3.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8184 -90.8041 -92.8172 -2.3888 1.5221 4.8492

JOB |

Energies

Energy Value Units
SCF Done: -748.301375457 Eh
Zero-point correction 0.305638 Eh
Thermal correction to Energy 0.325177 Eh
Thermal correction to Enthalpy 0.326121 Eh
Thermal correction to Gibbs Free Energy 0.256640 Eh
Sum of electronic and zero-point Energies -747.995737 Eh
Sum of electronic and thermal Energies -747.976199 Eh
Sum of electronic and thermal Enthalpies -747.975255 Eh
Sum of electronic and thermal Free Energies -748.044736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5308 2.7705 2.2867 3.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8554 -91.1966 -92.6000 -2.5318 -1.5656 -4.9607

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