GENERAL INFO

Title: 000239319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154046
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: -742.865985710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3244 -0.4714 -0.0387 0.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6952 -96.7088 -99.2775 9.3135 0.9605 4.0271

JOB |

Energies

Energy Value Units
SCF Done: -742.865998006 Eh
Zero-point correction 0.260206 Eh
Thermal correction to Energy 0.274319 Eh
Thermal correction to Enthalpy 0.275263 Eh
Thermal correction to Gibbs Free Energy 0.219168 Eh
Sum of electronic and zero-point Energies -742.605792 Eh
Sum of electronic and thermal Energies -742.591679 Eh
Sum of electronic and thermal Enthalpies -742.590735 Eh
Sum of electronic and thermal Free Energies -742.646830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3253 0.4615 -0.0996 0.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7538 -94.9235 -101.1453 -9.2215 1.6237 2.5624

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