GENERAL INFO

Title: 000252608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159074
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: -895.619908004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0601 1.4267 -0.0127 1.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0314 -120.4346 -119.3293 10.0148 0.0980 2.1121

JOB |

Energies

Energy Value Units
SCF Done: -895.619902837 Eh
Zero-point correction 0.230645 Eh
Thermal correction to Energy 0.246204 Eh
Thermal correction to Enthalpy 0.247149 Eh
Thermal correction to Gibbs Free Energy 0.186069 Eh
Sum of electronic and zero-point Energies -895.389258 Eh
Sum of electronic and thermal Energies -895.373698 Eh
Sum of electronic and thermal Enthalpies -895.372754 Eh
Sum of electronic and thermal Free Energies -895.433834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0415 -1.4154 0.1850 1.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7791 -120.1811 -119.8900 -9.4231 0.7906 2.3658

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