GENERAL INFO

Title: 000258444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO3
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: -781.336445257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0272 -1.7178 1.1476 5.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6043 -91.5775 -93.8699 14.4979 5.5869 3.7123

JOB |

Energies

Energy Value Units
SCF Done: -781.336371934 Eh
Zero-point correction 0.210785 Eh
Thermal correction to Energy 0.225191 Eh
Thermal correction to Enthalpy 0.226135 Eh
Thermal correction to Gibbs Free Energy 0.166719 Eh
Sum of electronic and zero-point Energies -781.125587 Eh
Sum of electronic and thermal Energies -781.111181 Eh
Sum of electronic and thermal Enthalpies -781.110237 Eh
Sum of electronic and thermal Free Energies -781.169653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9097 2.0406 1.1277 5.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9533 -93.8390 -91.1876 13.4982 -5.4389 -4.7338

Report data Creative Commons License
This HTML file Creative Commons License