GENERAL INFO

Title: 000258118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N3
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: -667.702981597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5299 5.6198 -0.3050 5.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5085 -104.5492 -88.6633 -22.8008 -5.6065 1.6548

JOB |

Energies

Energy Value Units
SCF Done: -667.702950660 Eh
Zero-point correction 0.254400 Eh
Thermal correction to Energy 0.269102 Eh
Thermal correction to Enthalpy 0.270046 Eh
Thermal correction to Gibbs Free Energy 0.211561 Eh
Sum of electronic and zero-point Energies -667.448550 Eh
Sum of electronic and thermal Energies -667.433849 Eh
Sum of electronic and thermal Enthalpies -667.432904 Eh
Sum of electronic and thermal Free Energies -667.491390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7592 -5.4774 1.1738 5.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7619 -105.9449 -91.0313 -19.0407 10.6683 5.0267

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