GENERAL INFO

Title: 000246470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151642
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: -838.833659325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3292 -0.3825 1.2509 1.8649

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0529 -110.7399 -106.7342 -3.6823 7.8956 0.1038

JOB |

Energies

Energy Value Units
SCF Done: -838.833637587 Eh
Zero-point correction 0.254965 Eh
Thermal correction to Energy 0.272432 Eh
Thermal correction to Enthalpy 0.273376 Eh
Thermal correction to Gibbs Free Energy 0.205435 Eh
Sum of electronic and zero-point Energies -838.578672 Eh
Sum of electronic and thermal Energies -838.561206 Eh
Sum of electronic and thermal Enthalpies -838.560262 Eh
Sum of electronic and thermal Free Energies -838.628203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3979 1.2320 0.0712 1.8647

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8401 -105.9394 -110.2060 -9.7467 1.5678 1.0178

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