GENERAL INFO

Title: 000272362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NO3
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: -934.838961140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1671 -3.9987 0.4219 4.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1605 -118.8011 -119.5121 -1.5385 -0.4935 -0.4641

JOB |

Energies

Energy Value Units
SCF Done: -934.838996930 Eh
Zero-point correction 0.257424 Eh
Thermal correction to Energy 0.274510 Eh
Thermal correction to Enthalpy 0.275454 Eh
Thermal correction to Gibbs Free Energy 0.211254 Eh
Sum of electronic and zero-point Energies -934.581573 Eh
Sum of electronic and thermal Energies -934.564487 Eh
Sum of electronic and thermal Enthalpies -934.563543 Eh
Sum of electronic and thermal Free Energies -934.627743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9931 3.8770 1.2295 4.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4445 -119.1756 -119.3305 -2.6042 0.7564 0.3327

Report data Creative Commons License
This HTML file Creative Commons License