GENERAL INFO

Title: 000033829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21605
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: -665.358015558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5178 1.9975 0.0194 2.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1313 -85.3583 -92.1064 -5.3278 -2.8383 1.5564

JOB |

Energies

Energy Value Units
SCF Done: -665.358034791 Eh
Zero-point correction 0.289761 Eh
Thermal correction to Energy 0.306490 Eh
Thermal correction to Enthalpy 0.307435 Eh
Thermal correction to Gibbs Free Energy 0.243561 Eh
Sum of electronic and zero-point Energies -665.068274 Eh
Sum of electronic and thermal Energies -665.051544 Eh
Sum of electronic and thermal Enthalpies -665.050600 Eh
Sum of electronic and thermal Free Energies -665.114474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5449 1.9651 -0.2130 2.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5245 -85.0971 -92.5187 -5.9868 -1.7585 0.6230

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