GENERAL INFO

Title: 000270391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173049
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: -1009.95176498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8164 1.7166 -2.2880 4.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1872 -127.6963 -128.3201 -0.0570 -1.4308 -5.6305

JOB |

Energies

Energy Value Units
SCF Done: -1009.95177322 Eh
Zero-point correction 0.259546 Eh
Thermal correction to Energy 0.278319 Eh
Thermal correction to Enthalpy 0.279263 Eh
Thermal correction to Gibbs Free Energy 0.209778 Eh
Sum of electronic and zero-point Energies -1009.692227 Eh
Sum of electronic and thermal Energies -1009.673455 Eh
Sum of electronic and thermal Enthalpies -1009.672510 Eh
Sum of electronic and thermal Free Energies -1009.741995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4493 2.4735 -1.9994 4.0143

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9232 -123.3032 -129.9129 5.9478 -3.0424 -6.2833

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