GENERAL INFO

Title: 000296531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189684
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: -838.835945999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1773 -5.7679 0.6091 5.8027

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2312 -106.9887 -115.6542 4.9241 -3.3297 2.1087

JOB |

Energies

Energy Value Units
SCF Done: -838.835952525 Eh
Zero-point correction 0.255810 Eh
Thermal correction to Energy 0.272979 Eh
Thermal correction to Enthalpy 0.273923 Eh
Thermal correction to Gibbs Free Energy 0.208816 Eh
Sum of electronic and zero-point Energies -838.580142 Eh
Sum of electronic and thermal Energies -838.562973 Eh
Sum of electronic and thermal Enthalpies -838.562029 Eh
Sum of electronic and thermal Free Energies -838.627136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1490 -5.7713 0.5828 5.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1218 -107.1433 -115.7642 5.0622 -2.5924 2.4387

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