GENERAL INFO

Title: 000203325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 N 2 O 1
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: -732.820822064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5391 -0.2222 5.2899 5.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6359 -98.8899 -115.1298 -1.6638 14.8768 -0.7609

JOB |

Energies

Energy Value Units
SCF Done: -732.820771885 Eh
Zero-point correction 0.383627 Eh
Thermal correction to Energy 0.401412 Eh
Thermal correction to Enthalpy 0.402357 Eh
Thermal correction to Gibbs Free Energy 0.334409 Eh
Sum of electronic and zero-point Energies -732.437145 Eh
Sum of electronic and thermal Energies -732.419359 Eh
Sum of electronic and thermal Enthalpies -732.418415 Eh
Sum of electronic and thermal Free Energies -732.486363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3926 0.8683 -5.2359 5.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8787 -98.8717 -116.1750 3.4711 -14.4159 1.1441

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