GENERAL INFO

Title: 000279039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N5
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: -816.351393283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1307 -0.0490 0.1884 0.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7705 -115.3614 -107.3456 -0.2799 0.4811 -1.9172

JOB |

Energies

Energy Value Units
SCF Done: -816.351424127 Eh
Zero-point correction 0.288003 Eh
Thermal correction to Energy 0.306360 Eh
Thermal correction to Enthalpy 0.307305 Eh
Thermal correction to Gibbs Free Energy 0.240728 Eh
Sum of electronic and zero-point Energies -816.063421 Eh
Sum of electronic and thermal Energies -816.045064 Eh
Sum of electronic and thermal Enthalpies -816.044120 Eh
Sum of electronic and thermal Free Energies -816.110696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1352 0.1912 0.0069 0.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8044 -106.8247 -115.7967 1.1739 0.0226 0.0314

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