GENERAL INFO

Title: 000002386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 8
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1094.80864082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2896 -9.1815 -4.1261 12.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
268.5496 -91.4926 -128.4500 3.7494 31.4866 22.3204

JOB |

Energies

Energy Value Units
SCF Done: -1094.80861264 Eh
Zero-point correction 0.346542 Eh
Thermal correction to Energy 0.367365 Eh
Thermal correction to Enthalpy 0.368309 Eh
Thermal correction to Gibbs Free Energy 0.295537 Eh
Sum of electronic and zero-point Energies -1094.462070 Eh
Sum of electronic and thermal Energies -1094.441247 Eh
Sum of electronic and thermal Enthalpies -1094.440303 Eh
Sum of electronic and thermal Free Energies -1094.513076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1382 8.6238 0.7110 11.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
268.0671 -81.7244 -139.1268 -35.9565 -3.3535 -7.4374

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