GENERAL INFO

Title: 000241617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146356
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: -838.823262026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2438 -3.6082 0.0002 3.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8126 -100.7357 -108.6644 -3.0210 0.0019 0.0268

JOB |

Energies

Energy Value Units
SCF Done: -838.823262067 Eh
Zero-point correction 0.255272 Eh
Thermal correction to Energy 0.271190 Eh
Thermal correction to Enthalpy 0.272134 Eh
Thermal correction to Gibbs Free Energy 0.209812 Eh
Sum of electronic and zero-point Energies -838.567990 Eh
Sum of electronic and thermal Energies -838.552073 Eh
Sum of electronic and thermal Enthalpies -838.551128 Eh
Sum of electronic and thermal Free Energies -838.613450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2324 3.6122 -0.0012 3.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8158 -101.0148 -108.6644 3.0726 -0.0019 0.0255

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