GENERAL INFO

Title: 000289033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N3O
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: -819.031208919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3335 0.8763 -2.2159 2.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8570 -91.4978 -119.8194 -7.9166 13.5761 4.3338

JOB |

Energies

Energy Value Units
SCF Done: -819.031246355 Eh
Zero-point correction 0.272285 Eh
Thermal correction to Energy 0.288620 Eh
Thermal correction to Enthalpy 0.289564 Eh
Thermal correction to Gibbs Free Energy 0.227914 Eh
Sum of electronic and zero-point Energies -818.758962 Eh
Sum of electronic and thermal Energies -818.742626 Eh
Sum of electronic and thermal Enthalpies -818.741682 Eh
Sum of electronic and thermal Free Energies -818.803332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1868 1.0745 -2.1449 2.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9279 -89.1344 -119.9332 -4.8888 13.3443 3.4389

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