GENERAL INFO

Title: 000091360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 N 3 O 3
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: -862.208379710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8553 -1.9591 1.4419 2.5786

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2946 -115.7285 -111.4235 -11.1430 9.4725 -3.3113

JOB |

Energies

Energy Value Units
SCF Done: -862.208305357 Eh
Zero-point correction 0.390924 Eh
Thermal correction to Energy 0.413049 Eh
Thermal correction to Enthalpy 0.413994 Eh
Thermal correction to Gibbs Free Energy 0.337886 Eh
Sum of electronic and zero-point Energies -861.817381 Eh
Sum of electronic and thermal Energies -861.795256 Eh
Sum of electronic and thermal Enthalpies -861.794312 Eh
Sum of electronic and thermal Free Energies -861.870419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8294 -1.1151 -1.4358 2.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2746 -109.6289 -111.5157 -2.6547 5.8407 8.1833

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