GENERAL INFO

Title: 000291926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15N3O3
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: -1045.30172060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7852 -2.1491 0.7539 2.4091

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5850 -136.3225 -136.1205 -14.1141 -6.3594 -1.3119

JOB |

Energies

Energy Value Units
SCF Done: -1045.30169085 Eh
Zero-point correction 0.288864 Eh
Thermal correction to Energy 0.308314 Eh
Thermal correction to Enthalpy 0.309258 Eh
Thermal correction to Gibbs Free Energy 0.238204 Eh
Sum of electronic and zero-point Energies -1045.012827 Eh
Sum of electronic and thermal Energies -1044.993377 Eh
Sum of electronic and thermal Enthalpies -1044.992433 Eh
Sum of electronic and thermal Free Energies -1045.063487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9053 0.1264 -2.2283 2.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8486 -136.4423 -137.3165 11.0492 8.9381 -1.2517

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