GENERAL INFO

Title: 000276114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO2
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: -782.411380952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2209 0.4745 -0.1033 3.2573

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5612 -110.1138 -100.8705 6.6670 -1.3359 4.9743

JOB |

Energies

Energy Value Units
SCF Done: -782.411369445 Eh
Zero-point correction 0.219957 Eh
Thermal correction to Energy 0.234068 Eh
Thermal correction to Enthalpy 0.235012 Eh
Thermal correction to Gibbs Free Energy 0.176778 Eh
Sum of electronic and zero-point Energies -782.191413 Eh
Sum of electronic and thermal Energies -782.177302 Eh
Sum of electronic and thermal Enthalpies -782.176358 Eh
Sum of electronic and thermal Free Energies -782.234592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2240 0.4456 -0.1289 3.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3062 -110.7507 -100.3460 6.4491 -1.2667 4.3795

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