GENERAL INFO

Title: 000267941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164791
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: -838.833089417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8377 -3.9904 -0.0514 4.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6054 -97.7697 -117.5324 1.1871 -0.3362 0.3523

JOB |

Energies

Energy Value Units
SCF Done: -838.833084596 Eh
Zero-point correction 0.256521 Eh
Thermal correction to Energy 0.273557 Eh
Thermal correction to Enthalpy 0.274501 Eh
Thermal correction to Gibbs Free Energy 0.208615 Eh
Sum of electronic and zero-point Energies -838.576563 Eh
Sum of electronic and thermal Energies -838.559527 Eh
Sum of electronic and thermal Enthalpies -838.558583 Eh
Sum of electronic and thermal Free Energies -838.624470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8924 3.9786 -0.0505 4.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6316 -97.8538 -117.5432 -1.3754 0.1496 -0.0355

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