GENERAL INFO

Title: 000276291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N3O
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: -817.817575115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8939 -0.8145 0.0007 4.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6296 -114.6245 -101.3209 5.9954 -0.0089 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -817.817575219 Eh
Zero-point correction 0.248717 Eh
Thermal correction to Energy 0.264275 Eh
Thermal correction to Enthalpy 0.265219 Eh
Thermal correction to Gibbs Free Energy 0.206001 Eh
Sum of electronic and zero-point Energies -817.568859 Eh
Sum of electronic and thermal Energies -817.553300 Eh
Sum of electronic and thermal Enthalpies -817.552356 Eh
Sum of electronic and thermal Free Energies -817.611574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8881 -0.8488 -0.0003 4.9612

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9081 -114.6598 -101.3210 -5.7754 -0.0077 0.0120

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