GENERAL INFO

Title: 000005259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 26 N 6 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: -874.312294045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8126 -2.4324 0.8281 3.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5225 -107.6907 -122.6760 20.4074 -28.7400 -0.9659

JOB |

Energies

Energy Value Units
SCF Done: -874.312244886 Eh
Zero-point correction 0.378393 Eh
Thermal correction to Energy 0.402165 Eh
Thermal correction to Enthalpy 0.403109 Eh
Thermal correction to Gibbs Free Energy 0.319823 Eh
Sum of electronic and zero-point Energies -873.933851 Eh
Sum of electronic and thermal Energies -873.910080 Eh
Sum of electronic and thermal Enthalpies -873.909136 Eh
Sum of electronic and thermal Free Energies -873.992422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7378 2.5108 0.8450 3.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9953 -109.2227 -123.3009 20.7970 28.5381 -0.1957

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