GENERAL INFO

Title: 000254078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO4
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: -932.543098616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0020 -5.3725 0.0658 8.8259

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5795 -110.5260 -119.4665 -12.5022 0.3648 -0.5738

JOB |

Energies

Energy Value Units
SCF Done: -932.543097355 Eh
Zero-point correction 0.224354 Eh
Thermal correction to Energy 0.241715 Eh
Thermal correction to Enthalpy 0.242659 Eh
Thermal correction to Gibbs Free Energy 0.175777 Eh
Sum of electronic and zero-point Energies -932.318743 Eh
Sum of electronic and thermal Energies -932.301382 Eh
Sum of electronic and thermal Enthalpies -932.300438 Eh
Sum of electronic and thermal Free Energies -932.367320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0297 5.3365 -0.0078 8.8259

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1882 -110.1809 -119.4915 12.1760 -0.0655 0.0243

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