GENERAL INFO

Title: 000212105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125571
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: -668.899490882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8625 -0.6306 -0.5502 5.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2738 -84.5849 -99.8733 -5.2857 1.5744 3.1756

JOB |

Energies

Energy Value Units
SCF Done: -668.899503197 Eh
Zero-point correction 0.277031 Eh
Thermal correction to Energy 0.291965 Eh
Thermal correction to Enthalpy 0.292909 Eh
Thermal correction to Gibbs Free Energy 0.233961 Eh
Sum of electronic and zero-point Energies -668.622472 Eh
Sum of electronic and thermal Energies -668.607538 Eh
Sum of electronic and thermal Enthalpies -668.606594 Eh
Sum of electronic and thermal Free Energies -668.665542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8379 -0.9173 -0.3805 5.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1138 -83.7904 -100.2869 -3.9967 2.1525 1.3072

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