GENERAL INFO

Title: 000168380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -786.803382236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1555 -2.6687 2.5783 11.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1123 -79.3485 -87.8770 2.9461 0.4403 -2.7177

JOB |

Energies

Energy Value Units
SCF Done: -786.803373200 Eh
Zero-point correction 0.326489 Eh
Thermal correction to Energy 0.346035 Eh
Thermal correction to Enthalpy 0.346980 Eh
Thermal correction to Gibbs Free Energy 0.276948 Eh
Sum of electronic and zero-point Energies -786.476884 Eh
Sum of electronic and thermal Energies -786.457338 Eh
Sum of electronic and thermal Enthalpies -786.456394 Eh
Sum of electronic and thermal Free Energies -786.526425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9653 -3.1096 -1.9290 11.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4338 -79.1882 -87.6691 -4.1341 2.6948 2.4983

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