GENERAL INFO

Title: 000073780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43221
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: -628.429004507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0056 -2.8598 -0.0033 2.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1556 -97.3618 -88.3446 -0.0705 3.4528 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -628.429005004 Eh
Zero-point correction 0.224267 Eh
Thermal correction to Energy 0.238815 Eh
Thermal correction to Enthalpy 0.239759 Eh
Thermal correction to Gibbs Free Energy 0.180516 Eh
Sum of electronic and zero-point Energies -628.204738 Eh
Sum of electronic and thermal Energies -628.190190 Eh
Sum of electronic and thermal Enthalpies -628.189246 Eh
Sum of electronic and thermal Free Energies -628.248489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 2.8598 0.0069 2.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1668 -97.3334 -88.3336 0.0233 -3.3916 -0.0254

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