GENERAL INFO

Title: 000258309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3
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: -668.881618109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7059 0.0875 0.4764 2.7489

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3309 -85.6066 -99.5895 -1.4972 -2.4325 -0.1948

JOB |

Energies

Energy Value Units
SCF Done: -668.881603649 Eh
Zero-point correction 0.277142 Eh
Thermal correction to Energy 0.292060 Eh
Thermal correction to Enthalpy 0.293004 Eh
Thermal correction to Gibbs Free Energy 0.233550 Eh
Sum of electronic and zero-point Energies -668.604462 Eh
Sum of electronic and thermal Energies -668.589544 Eh
Sum of electronic and thermal Enthalpies -668.588599 Eh
Sum of electronic and thermal Free Energies -668.648054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7000 -0.0578 0.5133 2.7490

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0130 -85.6059 -99.6709 -1.1730 3.0345 -0.4093

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