GENERAL INFO

Title: 000207346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123625
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: -838.894104136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6868 4.1836 -0.6762 4.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2821 -93.1652 -115.8572 -4.6333 4.4749 3.0190

JOB |

Energies

Energy Value Units
SCF Done: -838.894108276 Eh
Zero-point correction 0.256496 Eh
Thermal correction to Energy 0.273464 Eh
Thermal correction to Enthalpy 0.274409 Eh
Thermal correction to Gibbs Free Energy 0.211899 Eh
Sum of electronic and zero-point Energies -838.637612 Eh
Sum of electronic and thermal Energies -838.620644 Eh
Sum of electronic and thermal Enthalpies -838.619700 Eh
Sum of electronic and thermal Free Energies -838.682209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7937 4.1373 0.8280 4.2933

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4564 -92.6992 -116.0530 3.9616 4.7118 -2.1245

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