GENERAL INFO

Title: 000142208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 6
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: -795.405525755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0032 -0.0030 -1.5928 1.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1406 -100.1419 -107.7193 -0.0055 -0.0422 0.0264

JOB |

Energies

Energy Value Units
SCF Done: -795.405593917 Eh
Zero-point correction 0.299351 Eh
Thermal correction to Energy 0.314386 Eh
Thermal correction to Enthalpy 0.315330 Eh
Thermal correction to Gibbs Free Energy 0.257335 Eh
Sum of electronic and zero-point Energies -795.106243 Eh
Sum of electronic and thermal Energies -795.091208 Eh
Sum of electronic and thermal Enthalpies -795.090264 Eh
Sum of electronic and thermal Free Energies -795.148259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 0.0008 1.5931 1.5931

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1336 -100.1443 -107.7510 0.0006 0.0520 -0.0107

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