GENERAL INFO

Title: 000293292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO4
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: -933.796859834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5395 0.7184 -0.4664 5.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5296 -108.3343 -121.4120 -6.5253 -5.7692 7.6346

JOB |

Energies

Energy Value Units
SCF Done: -933.796874371 Eh
Zero-point correction 0.248445 Eh
Thermal correction to Energy 0.266153 Eh
Thermal correction to Enthalpy 0.267097 Eh
Thermal correction to Gibbs Free Energy 0.198469 Eh
Sum of electronic and zero-point Energies -933.548429 Eh
Sum of electronic and thermal Energies -933.530722 Eh
Sum of electronic and thermal Enthalpies -933.529778 Eh
Sum of electronic and thermal Free Energies -933.598406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5360 -0.6906 0.5429 5.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5372 -108.6425 -121.3474 6.9776 6.1965 7.7128

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