GENERAL INFO

Title: 000250765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155554
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: -742.892371089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9957 -8.2471 0.5135 9.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3988 -103.0625 -98.7694 -21.2041 3.8797 -3.5549

JOB |

Energies

Energy Value Units
SCF Done: -742.892403482 Eh
Zero-point correction 0.257488 Eh
Thermal correction to Energy 0.273874 Eh
Thermal correction to Enthalpy 0.274818 Eh
Thermal correction to Gibbs Free Energy 0.213222 Eh
Sum of electronic and zero-point Energies -742.634915 Eh
Sum of electronic and thermal Energies -742.618529 Eh
Sum of electronic and thermal Enthalpies -742.617585 Eh
Sum of electronic and thermal Free Energies -742.679182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6562 -8.3894 0.7042 9.1786

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8509 -104.2462 -100.0834 20.6487 0.3708 3.8450

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