GENERAL INFO

Title: 000128837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 N 4 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: -916.389315139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4480 -0.6972 -1.2941 1.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6926 -108.9679 -118.0105 9.1255 -8.0834 5.0083

JOB |

Energies

Energy Value Units
SCF Done: -916.389212769 Eh
Zero-point correction 0.387584 Eh
Thermal correction to Energy 0.411731 Eh
Thermal correction to Enthalpy 0.412676 Eh
Thermal correction to Gibbs Free Energy 0.329914 Eh
Sum of electronic and zero-point Energies -916.001629 Eh
Sum of electronic and thermal Energies -915.977481 Eh
Sum of electronic and thermal Enthalpies -915.976537 Eh
Sum of electronic and thermal Free Energies -916.059299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4496 -0.7174 -1.2825 1.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5865 -108.3235 -118.1972 8.8630 -8.2812 4.3854

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