GENERAL INFO

Title: 000249383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11NO5
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: -1083.97358926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6261 6.0885 -0.0003 6.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1794 -133.1985 -135.1913 -18.8745 0.0040 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1083.97359133 Eh
Zero-point correction 0.243139 Eh
Thermal correction to Energy 0.262073 Eh
Thermal correction to Enthalpy 0.263018 Eh
Thermal correction to Gibbs Free Energy 0.193918 Eh
Sum of electronic and zero-point Energies -1083.730452 Eh
Sum of electronic and thermal Energies -1083.711518 Eh
Sum of electronic and thermal Enthalpies -1083.710574 Eh
Sum of electronic and thermal Free Energies -1083.779674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7133 6.0646 -0.0003 6.3020

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2234 -132.6856 -135.1915 -19.7470 0.0042 0.0027

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