GENERAL INFO

Title: 000212258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125489
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: -783.602445797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1718 -0.4639 -2.1817 2.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9218 -112.0734 -104.6247 23.3478 -16.6632 8.1420

JOB |

Energies

Energy Value Units
SCF Done: -783.602407466 Eh
Zero-point correction 0.241892 Eh
Thermal correction to Energy 0.257542 Eh
Thermal correction to Enthalpy 0.258487 Eh
Thermal correction to Gibbs Free Energy 0.195810 Eh
Sum of electronic and zero-point Energies -783.360515 Eh
Sum of electronic and thermal Energies -783.344865 Eh
Sum of electronic and thermal Enthalpies -783.343921 Eh
Sum of electronic and thermal Free Energies -783.406598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2735 0.0434 2.2200 2.2372

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0071 -114.1122 -100.4781 -26.9598 -10.4298 -4.0541

Report data Creative Commons License
This HTML file Creative Commons License