GENERAL INFO

Title: 000040849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -591.625175022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8098 -2.0859 -0.2892 2.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0508 -70.9425 -89.3684 1.3224 -4.5755 8.2107

JOB |

Energies

Energy Value Units
SCF Done: -591.625174450 Eh
Zero-point correction 0.244491 Eh
Thermal correction to Energy 0.257866 Eh
Thermal correction to Enthalpy 0.258810 Eh
Thermal correction to Gibbs Free Energy 0.204083 Eh
Sum of electronic and zero-point Energies -591.380683 Eh
Sum of electronic and thermal Energies -591.367308 Eh
Sum of electronic and thermal Enthalpies -591.366364 Eh
Sum of electronic and thermal Free Energies -591.421091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8182 2.0850 -0.2716 2.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3635 -70.5824 -89.5503 0.8912 4.6085 -8.0103

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