GENERAL INFO

Title: 000218467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N3O2
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: -894.198064538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4129 5.6007 -0.0744 6.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4077 -110.8833 -113.3729 -0.9284 -0.9447 -3.7793

JOB |

Energies

Energy Value Units
SCF Done: -894.198033901 Eh
Zero-point correction 0.273733 Eh
Thermal correction to Energy 0.291405 Eh
Thermal correction to Enthalpy 0.292349 Eh
Thermal correction to Gibbs Free Energy 0.227922 Eh
Sum of electronic and zero-point Energies -893.924301 Eh
Sum of electronic and thermal Energies -893.906629 Eh
Sum of electronic and thermal Enthalpies -893.905685 Eh
Sum of electronic and thermal Free Energies -893.970112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1766 -5.7166 -0.5049 6.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9719 -109.9925 -114.2177 0.8549 1.1800 -3.5301

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