GENERAL INFO

Title: 000278283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO4
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: -1011.15683089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8631 -4.1670 4.1313 5.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3806 -130.5363 -133.4949 6.3485 13.3437 -0.5697

JOB |

Energies

Energy Value Units
SCF Done: -1011.15677905 Eh
Zero-point correction 0.283238 Eh
Thermal correction to Energy 0.301882 Eh
Thermal correction to Enthalpy 0.302826 Eh
Thermal correction to Gibbs Free Energy 0.232189 Eh
Sum of electronic and zero-point Energies -1010.873541 Eh
Sum of electronic and thermal Energies -1010.854897 Eh
Sum of electronic and thermal Enthalpies -1010.853953 Eh
Sum of electronic and thermal Free Energies -1010.924590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9010 5.7794 -0.9810 5.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8103 -131.5277 -132.3083 2.9256 -14.8484 1.0171

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