GENERAL INFO

Title: 000258697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160830
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: -838.877058844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4891 0.4310 -0.0188 0.6522

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2900 -109.5718 -116.8244 -9.2625 -0.2763 0.6738

JOB |

Energies

Energy Value Units
SCF Done: -838.877056306 Eh
Zero-point correction 0.257380 Eh
Thermal correction to Energy 0.272794 Eh
Thermal correction to Enthalpy 0.273738 Eh
Thermal correction to Gibbs Free Energy 0.212770 Eh
Sum of electronic and zero-point Energies -838.619677 Eh
Sum of electronic and thermal Energies -838.604263 Eh
Sum of electronic and thermal Enthalpies -838.603319 Eh
Sum of electronic and thermal Free Energies -838.664287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4876 -0.4324 0.0228 0.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2719 -109.6285 -116.8482 9.1647 -0.2457 0.4960

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