GENERAL INFO

Title: 000258156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9NO4
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: -855.303507094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5150 -1.3303 -0.1590 7.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8618 -91.8503 -101.3336 0.3747 0.2648 -5.7201

JOB |

Energies

Energy Value Units
SCF Done: -855.303500654 Eh
Zero-point correction 0.192680 Eh
Thermal correction to Energy 0.207501 Eh
Thermal correction to Enthalpy 0.208445 Eh
Thermal correction to Gibbs Free Energy 0.148822 Eh
Sum of electronic and zero-point Energies -855.110821 Eh
Sum of electronic and thermal Energies -855.096000 Eh
Sum of electronic and thermal Enthalpies -855.095055 Eh
Sum of electronic and thermal Free Energies -855.154679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4293 -1.6444 0.6092 7.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2496 -89.2471 -103.8502 1.1741 0.2426 1.6706

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