GENERAL INFO

Title: 000293825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N3O2
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: -818.050292117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1855 0.5260 -0.4771 5.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4559 -109.4329 -105.8322 -13.2007 -9.9708 8.4374

JOB |

Energies

Energy Value Units
SCF Done: -818.050268230 Eh
Zero-point correction 0.263650 Eh
Thermal correction to Energy 0.280391 Eh
Thermal correction to Enthalpy 0.281335 Eh
Thermal correction to Gibbs Free Energy 0.216619 Eh
Sum of electronic and zero-point Energies -817.786618 Eh
Sum of electronic and thermal Energies -817.769878 Eh
Sum of electronic and thermal Enthalpies -817.768933 Eh
Sum of electronic and thermal Free Energies -817.833649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1896 0.3294 -0.5973 5.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3796 -103.6115 -111.6311 -15.7785 -4.7214 7.5445

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