GENERAL INFO

Title: 000028446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 3
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: -515.494024774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0812 -2.8642 -0.4920 3.5745

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9198 -73.4051 -73.2496 0.8689 2.2749 -0.0426

JOB |

Energies

Energy Value Units
SCF Done: -515.494026396 Eh
Zero-point correction 0.232187 Eh
Thermal correction to Energy 0.244514 Eh
Thermal correction to Enthalpy 0.245458 Eh
Thermal correction to Gibbs Free Energy 0.193501 Eh
Sum of electronic and zero-point Energies -515.261840 Eh
Sum of electronic and thermal Energies -515.249512 Eh
Sum of electronic and thermal Enthalpies -515.248568 Eh
Sum of electronic and thermal Free Energies -515.300525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0806 2.8562 -0.5389 3.5745

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1013 -73.7558 -73.2093 0.6091 -2.3917 0.1066

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