GENERAL INFO

Title: 000001433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/887
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: -553.559190403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1765 -1.5235 0.6528 2.7357

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2823 -74.6804 -78.5480 -4.5315 0.4981 -4.1877

JOB |

Energies

Energy Value Units
SCF Done: -553.559188170 Eh
Zero-point correction 0.235303 Eh
Thermal correction to Energy 0.249535 Eh
Thermal correction to Enthalpy 0.250479 Eh
Thermal correction to Gibbs Free Energy 0.191972 Eh
Sum of electronic and zero-point Energies -553.323885 Eh
Sum of electronic and thermal Energies -553.309653 Eh
Sum of electronic and thermal Enthalpies -553.308709 Eh
Sum of electronic and thermal Free Energies -553.367216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9683 -1.8538 -0.4179 2.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9348 -72.5533 -81.2710 -0.9831 -1.2267 0.2969

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