GENERAL INFO

Title: 000285161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19N5
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: -627.222653054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6896 7.4015 2.5889 8.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6515 -106.5866 -85.6075 -8.3487 -1.8634 -3.4657

JOB |

Energies

Energy Value Units
SCF Done: -627.222650234 Eh
Zero-point correction 0.283584 Eh
Thermal correction to Energy 0.300099 Eh
Thermal correction to Enthalpy 0.301043 Eh
Thermal correction to Gibbs Free Energy 0.237303 Eh
Sum of electronic and zero-point Energies -626.939067 Eh
Sum of electronic and thermal Energies -626.922551 Eh
Sum of electronic and thermal Enthalpies -626.921607 Eh
Sum of electronic and thermal Free Energies -626.985347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3992 7.4414 2.6472 8.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2541 -109.5478 -85.6448 -8.0799 -1.8822 -4.1095

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