GENERAL INFO

Title: 000283293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO2
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: -783.590094571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5054 -2.6820 -0.6054 3.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0068 -105.9273 -107.4917 0.6398 2.6721 -0.2574

JOB |

Energies

Energy Value Units
SCF Done: -783.590114317 Eh
Zero-point correction 0.243397 Eh
Thermal correction to Energy 0.257865 Eh
Thermal correction to Enthalpy 0.258809 Eh
Thermal correction to Gibbs Free Energy 0.200993 Eh
Sum of electronic and zero-point Energies -783.346717 Eh
Sum of electronic and thermal Energies -783.332249 Eh
Sum of electronic and thermal Enthalpies -783.331305 Eh
Sum of electronic and thermal Free Energies -783.389122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1712 -3.0204 0.0127 3.7199

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0729 -105.6715 -107.5875 -4.5568 0.6962 0.0105

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