GENERAL INFO

Title: 000033816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21611
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: -665.372156818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9386 -2.4646 0.0775 2.6384

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9781 -86.3272 -93.1631 -5.6075 0.1979 0.2431

JOB |

Energies

Energy Value Units
SCF Done: -665.372205048 Eh
Zero-point correction 0.289285 Eh
Thermal correction to Energy 0.305709 Eh
Thermal correction to Enthalpy 0.306653 Eh
Thermal correction to Gibbs Free Energy 0.245433 Eh
Sum of electronic and zero-point Energies -665.082920 Eh
Sum of electronic and thermal Energies -665.066496 Eh
Sum of electronic and thermal Enthalpies -665.065552 Eh
Sum of electronic and thermal Free Energies -665.126773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6943 -2.5438 0.0779 2.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9731 -87.9798 -93.1636 -5.1238 0.1781 0.2595

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