GENERAL INFO

Title: 000058289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -628.476379628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9095 -2.0890 -1.6392 7.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9576 -84.8744 -90.1853 10.7354 -1.9560 2.8295

JOB |

Energies

Energy Value Units
SCF Done: -628.476334708 Eh
Zero-point correction 0.225393 Eh
Thermal correction to Energy 0.239006 Eh
Thermal correction to Enthalpy 0.239950 Eh
Thermal correction to Gibbs Free Energy 0.184375 Eh
Sum of electronic and zero-point Energies -628.250942 Eh
Sum of electronic and thermal Energies -628.237329 Eh
Sum of electronic and thermal Enthalpies -628.236385 Eh
Sum of electronic and thermal Free Energies -628.291960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0520 2.1516 -0.6577 7.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4089 -82.7833 -91.7593 10.0895 3.0941 -1.6101

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