GENERAL INFO

Title: 000294626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186092
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: -668.878111057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3518 0.2674 -0.1292 0.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4179 -91.1589 -96.4677 -2.8591 0.6354 -4.0176

JOB |

Energies

Energy Value Units
SCF Done: -668.878136909 Eh
Zero-point correction 0.278256 Eh
Thermal correction to Energy 0.291856 Eh
Thermal correction to Enthalpy 0.292801 Eh
Thermal correction to Gibbs Free Energy 0.236976 Eh
Sum of electronic and zero-point Energies -668.599881 Eh
Sum of electronic and thermal Energies -668.586280 Eh
Sum of electronic and thermal Enthalpies -668.585336 Eh
Sum of electronic and thermal Free Energies -668.641161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3511 -0.2861 -0.0821 0.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4601 -89.2091 -98.4526 2.8071 0.5172 1.4587

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