GENERAL INFO

Title: 000016095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10964
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: -553.562222441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1117 1.6785 1.7268 3.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7514 -73.4698 -81.1189 -3.3558 2.8486 -4.7354

JOB |

Energies

Energy Value Units
SCF Done: -553.562212693 Eh
Zero-point correction 0.236578 Eh
Thermal correction to Energy 0.249932 Eh
Thermal correction to Enthalpy 0.250876 Eh
Thermal correction to Gibbs Free Energy 0.195980 Eh
Sum of electronic and zero-point Energies -553.325635 Eh
Sum of electronic and thermal Energies -553.312281 Eh
Sum of electronic and thermal Enthalpies -553.311337 Eh
Sum of electronic and thermal Free Energies -553.366232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9820 1.9060 -1.7196 3.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2113 -74.0175 -81.2943 2.9862 2.7095 4.4533

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