GENERAL INFO

Title: 000264135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NO4
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: -1009.94970967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8108 -2.4275 3.7096 4.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5394 -118.2488 -124.7391 9.3254 1.0816 11.0892

JOB |

Energies

Energy Value Units
SCF Done: -1009.94969552 Eh
Zero-point correction 0.259527 Eh
Thermal correction to Energy 0.278205 Eh
Thermal correction to Enthalpy 0.279149 Eh
Thermal correction to Gibbs Free Energy 0.210573 Eh
Sum of electronic and zero-point Energies -1009.690169 Eh
Sum of electronic and thermal Energies -1009.671490 Eh
Sum of electronic and thermal Enthalpies -1009.670546 Eh
Sum of electronic and thermal Free Energies -1009.739122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5299 -4.2611 -1.5591 4.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7972 -129.9981 -112.0340 -5.8258 6.6978 -5.6730

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