GENERAL INFO

Title: 000283337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H24N6
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: -722.914745376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0030 -0.3598 0.3598

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0532 -93.2956 -98.6863 1.3136 -0.0266 -0.0474

JOB |

Energies

Energy Value Units
SCF Done: -722.914867297 Eh
Zero-point correction 0.346730 Eh
Thermal correction to Energy 0.367884 Eh
Thermal correction to Enthalpy 0.368828 Eh
Thermal correction to Gibbs Free Energy 0.297652 Eh
Sum of electronic and zero-point Energies -722.568138 Eh
Sum of electronic and thermal Energies -722.546983 Eh
Sum of electronic and thermal Enthalpies -722.546039 Eh
Sum of electronic and thermal Free Energies -722.617215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0004 0.3602 0.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8878 -93.4600 -98.6854 -0.4098 -0.0026 0.0044

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