GENERAL INFO

Title: 000226145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134090
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: -783.588246971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0629 -1.0640 0.9948 1.4580

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9906 -86.9543 -106.1210 0.6497 -1.0337 -0.6681

JOB |

Energies

Energy Value Units
SCF Done: -783.588201636 Eh
Zero-point correction 0.241879 Eh
Thermal correction to Energy 0.257426 Eh
Thermal correction to Enthalpy 0.258370 Eh
Thermal correction to Gibbs Free Energy 0.196737 Eh
Sum of electronic and zero-point Energies -783.346323 Eh
Sum of electronic and thermal Energies -783.330776 Eh
Sum of electronic and thermal Enthalpies -783.329832 Eh
Sum of electronic and thermal Free Energies -783.391465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6456 0.4112 -1.2416 1.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8798 -93.9749 -103.7725 4.6308 -3.3729 -4.7361

Report data Creative Commons License
This HTML file Creative Commons License