GENERAL INFO

Title: 000291847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NO3
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: -895.616650055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6942 6.4262 -2.0267 6.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4195 -110.1268 -118.9018 6.5132 0.1298 0.8540

JOB |

Energies

Energy Value Units
SCF Done: -895.616696475 Eh
Zero-point correction 0.230434 Eh
Thermal correction to Energy 0.246308 Eh
Thermal correction to Enthalpy 0.247252 Eh
Thermal correction to Gibbs Free Energy 0.186271 Eh
Sum of electronic and zero-point Energies -895.386262 Eh
Sum of electronic and thermal Energies -895.370388 Eh
Sum of electronic and thermal Enthalpies -895.369444 Eh
Sum of electronic and thermal Free Energies -895.430425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7997 -6.6495 0.9026 6.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9016 -109.7869 -118.1671 -6.7174 -2.0196 2.3959

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