GENERAL INFO

Title: 000019990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 28 N 6
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: -725.314870041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0311 0.0416 3.4251 3.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8981 -104.2410 -100.2106 10.5779 -3.1424 3.6320

JOB |

Energies

Energy Value Units
SCF Done: -725.314840718 Eh
Zero-point correction 0.397073 Eh
Thermal correction to Energy 0.419215 Eh
Thermal correction to Enthalpy 0.420159 Eh
Thermal correction to Gibbs Free Energy 0.341837 Eh
Sum of electronic and zero-point Energies -724.917768 Eh
Sum of electronic and thermal Energies -724.895626 Eh
Sum of electronic and thermal Enthalpies -724.894682 Eh
Sum of electronic and thermal Free Energies -724.973004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0356 0.1953 3.4197 3.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8728 -103.9250 -100.8742 10.3992 -3.5770 3.7989

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