GENERAL INFO

Title: 000033814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 5
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: -665.368675522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7025 -2.4038 0.0732 2.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2143 -85.0232 -92.5313 6.3673 -0.0651 0.2789

JOB |

Energies

Energy Value Units
SCF Done: -665.368687777 Eh
Zero-point correction 0.290115 Eh
Thermal correction to Energy 0.305062 Eh
Thermal correction to Enthalpy 0.306007 Eh
Thermal correction to Gibbs Free Energy 0.247210 Eh
Sum of electronic and zero-point Energies -665.078572 Eh
Sum of electronic and thermal Energies -665.063625 Eh
Sum of electronic and thermal Enthalpies -665.062681 Eh
Sum of electronic and thermal Free Energies -665.121478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6217 2.4586 0.0720 2.9462

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1519 -85.8768 -92.5299 6.6736 0.0328 -0.2878

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