GENERAL INFO

Title: 000296962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189344
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: -894.028577273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8971 -3.9322 -1.0724 6.3713

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7698 -128.1681 -108.0527 8.6314 2.2497 2.6703

JOB |

Energies

Energy Value Units
SCF Done: -894.028519633 Eh
Zero-point correction 0.276259 Eh
Thermal correction to Energy 0.292610 Eh
Thermal correction to Enthalpy 0.293554 Eh
Thermal correction to Gibbs Free Energy 0.232708 Eh
Sum of electronic and zero-point Energies -893.752260 Eh
Sum of electronic and thermal Energies -893.735910 Eh
Sum of electronic and thermal Enthalpies -893.734966 Eh
Sum of electronic and thermal Free Energies -893.795812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4276 -2.4245 3.8874 6.3713

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4883 -108.7069 -129.3530 4.6116 -4.4323 5.2775

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