GENERAL INFO

Title: 000169706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -553.560024727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6962 -1.9334 -0.6481 2.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1853 -80.0577 -75.0644 1.7209 1.1145 4.0877

JOB |

Energies

Energy Value Units
SCF Done: -553.560021694 Eh
Zero-point correction 0.234401 Eh
Thermal correction to Energy 0.248717 Eh
Thermal correction to Enthalpy 0.249661 Eh
Thermal correction to Gibbs Free Energy 0.193393 Eh
Sum of electronic and zero-point Energies -553.325620 Eh
Sum of electronic and thermal Energies -553.311304 Eh
Sum of electronic and thermal Enthalpies -553.310360 Eh
Sum of electronic and thermal Free Energies -553.366629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7677 -1.9079 0.6425 2.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2340 -74.5989 -80.8557 0.8131 -0.0733 3.6973

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