GENERAL INFO

Title: 000295590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O2
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: -838.803058406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0056 0.2288 0.0068 0.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2599 -115.0972 -103.9393 -0.2485 21.6909 -0.1943

JOB |

Energies

Energy Value Units
SCF Done: -838.803053814 Eh
Zero-point correction 0.254809 Eh
Thermal correction to Energy 0.272531 Eh
Thermal correction to Enthalpy 0.273475 Eh
Thermal correction to Gibbs Free Energy 0.206309 Eh
Sum of electronic and zero-point Energies -838.548245 Eh
Sum of electronic and thermal Energies -838.530523 Eh
Sum of electronic and thermal Enthalpies -838.529579 Eh
Sum of electronic and thermal Free Energies -838.596745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -0.2291 -0.0040 0.2291

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3079 -115.3119 -107.8873 -0.1544 -17.4917 0.0529

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