GENERAL INFO

Title: 000213324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N3O
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: -742.870809535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7149 -0.0010 -0.8288 1.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8441 -98.5738 -93.7881 5.1760 0.0892 -4.8753

JOB |

Energies

Energy Value Units
SCF Done: -742.870846878 Eh
Zero-point correction 0.257133 Eh
Thermal correction to Energy 0.274013 Eh
Thermal correction to Enthalpy 0.274957 Eh
Thermal correction to Gibbs Free Energy 0.211607 Eh
Sum of electronic and zero-point Energies -742.613714 Eh
Sum of electronic and thermal Energies -742.596834 Eh
Sum of electronic and thermal Enthalpies -742.595890 Eh
Sum of electronic and thermal Free Energies -742.659240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7821 0.4646 0.6086 1.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1689 -92.5987 -100.4214 -5.7229 2.7580 3.3087

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