GENERAL INFO

Title: 000292479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO3
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: -896.717161473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7627 -3.5286 -0.7729 6.8012

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8837 -117.8476 -113.5765 -4.3750 1.2170 1.8041

JOB |

Energies

Energy Value Units
SCF Done: -896.717157194 Eh
Zero-point correction 0.249411 Eh
Thermal correction to Energy 0.266625 Eh
Thermal correction to Enthalpy 0.267569 Eh
Thermal correction to Gibbs Free Energy 0.203810 Eh
Sum of electronic and zero-point Energies -896.467747 Eh
Sum of electronic and thermal Energies -896.450533 Eh
Sum of electronic and thermal Enthalpies -896.449588 Eh
Sum of electronic and thermal Free Energies -896.513348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6707 -3.6759 0.7672 6.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8199 -117.2222 -113.6371 4.2894 1.4437 -1.8313

Report data Creative Commons License
This HTML file Creative Commons License