GENERAL INFO

Title: 000200828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: -628.424288805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8513 -1.4850 -1.4493 2.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8253 -87.0981 -85.2194 2.2185 2.0855 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -628.424268556 Eh
Zero-point correction 0.308828 Eh
Thermal correction to Energy 0.324914 Eh
Thermal correction to Enthalpy 0.325859 Eh
Thermal correction to Gibbs Free Energy 0.263928 Eh
Sum of electronic and zero-point Energies -628.115440 Eh
Sum of electronic and thermal Energies -628.099354 Eh
Sum of electronic and thermal Enthalpies -628.098410 Eh
Sum of electronic and thermal Free Energies -628.160340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7719 0.3963 2.1061 2.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1611 -86.4989 -85.6707 -0.6626 -3.8367 -0.9041

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