GENERAL INFO

Title: 000215965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127089
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: -894.199271731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1934 4.0331 0.0034 6.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3599 -119.6796 -111.2344 2.5523 0.0105 -0.0183

JOB |

Energies

Energy Value Units
SCF Done: -894.199271506 Eh
Zero-point correction 0.274603 Eh
Thermal correction to Energy 0.292065 Eh
Thermal correction to Enthalpy 0.293009 Eh
Thermal correction to Gibbs Free Energy 0.229464 Eh
Sum of electronic and zero-point Energies -893.924668 Eh
Sum of electronic and thermal Energies -893.907207 Eh
Sum of electronic and thermal Enthalpies -893.906263 Eh
Sum of electronic and thermal Free Energies -893.969807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1913 -4.0358 -0.0023 6.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3359 -119.7188 -111.2344 2.9247 -0.0167 0.0073

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