GENERAL INFO

Title: 000103593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 N 2 O 2
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: -731.777510089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9036 1.8257 -0.8590 2.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2963 -98.7564 -99.0128 -3.6706 3.2961 0.4810

JOB |

Energies

Energy Value Units
SCF Done: -731.777563099 Eh
Zero-point correction 0.365643 Eh
Thermal correction to Energy 0.387021 Eh
Thermal correction to Enthalpy 0.387965 Eh
Thermal correction to Gibbs Free Energy 0.316595 Eh
Sum of electronic and zero-point Energies -731.411920 Eh
Sum of electronic and thermal Energies -731.390542 Eh
Sum of electronic and thermal Enthalpies -731.389598 Eh
Sum of electronic and thermal Free Energies -731.460968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7630 1.6139 1.4075 2.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0272 -99.0106 -99.0748 1.9423 4.3168 -0.6929

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