GENERAL INFO

Title: 000203313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120827
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: -591.573170357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0740 1.8895 -1.1257 3.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8582 -79.2898 -86.6022 -1.2556 -0.9243 3.0119

JOB |

Energies

Energy Value Units
SCF Done: -591.573161092 Eh
Zero-point correction 0.241945 Eh
Thermal correction to Energy 0.255279 Eh
Thermal correction to Enthalpy 0.256224 Eh
Thermal correction to Gibbs Free Energy 0.201434 Eh
Sum of electronic and zero-point Energies -591.331217 Eh
Sum of electronic and thermal Energies -591.317882 Eh
Sum of electronic and thermal Enthalpies -591.316938 Eh
Sum of electronic and thermal Free Energies -591.371727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0749 -1.8768 1.1440 3.7797

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7450 -79.2075 -86.8725 1.5623 0.4018 2.9051

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