GENERAL INFO

Title: 000288865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183794
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: -895.495446304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3156 -7.8318 -2.3370 8.1792

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1783 -121.5810 -118.4559 11.7070 -3.5810 0.6483

JOB |

Energies

Energy Value Units
SCF Done: -895.495442562 Eh
Zero-point correction 0.228280 Eh
Thermal correction to Energy 0.244214 Eh
Thermal correction to Enthalpy 0.245158 Eh
Thermal correction to Gibbs Free Energy 0.182614 Eh
Sum of electronic and zero-point Energies -895.267162 Eh
Sum of electronic and thermal Energies -895.251228 Eh
Sum of electronic and thermal Enthalpies -895.250284 Eh
Sum of electronic and thermal Free Energies -895.312829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1615 8.0879 -0.3639 8.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5359 -117.3080 -118.7426 11.8185 6.8437 -0.4370

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