GENERAL INFO

Title: 000129276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -656.648210312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8646 -4.0023 -1.3175 4.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2928 -99.3958 -94.5977 -25.8313 -8.7580 -2.8468

JOB |

Energies

Energy Value Units
SCF Done: -656.648281748 Eh
Zero-point correction 0.365896 Eh
Thermal correction to Energy 0.385914 Eh
Thermal correction to Enthalpy 0.386858 Eh
Thermal correction to Gibbs Free Energy 0.314008 Eh
Sum of electronic and zero-point Energies -656.282386 Eh
Sum of electronic and thermal Energies -656.262368 Eh
Sum of electronic and thermal Enthalpies -656.261424 Eh
Sum of electronic and thermal Free Energies -656.334274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8496 -4.2200 -0.0280 4.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4353 -100.9489 -93.3791 27.7446 0.2369 0.0703

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