GENERAL INFO

Title: 000276238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO3
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: -819.506851611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5198 0.3079 0.3350 2.5606

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0443 -102.4213 -105.1001 2.8412 -1.1811 1.3878

JOB |

Energies

Energy Value Units
SCF Done: -819.506805187 Eh
Zero-point correction 0.218789 Eh
Thermal correction to Energy 0.233685 Eh
Thermal correction to Enthalpy 0.234629 Eh
Thermal correction to Gibbs Free Energy 0.176965 Eh
Sum of electronic and zero-point Energies -819.288016 Eh
Sum of electronic and thermal Energies -819.273120 Eh
Sum of electronic and thermal Enthalpies -819.272176 Eh
Sum of electronic and thermal Free Energies -819.329840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4586 -0.5790 0.4233 2.5611

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0058 -101.4065 -105.3441 5.7458 0.0999 -1.3090

Report data Creative Commons License
This HTML file Creative Commons License