GENERAL INFO

Title: 000293272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190703
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: -933.791243003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3693 3.6794 -3.0898 5.3571

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9386 -109.6486 -122.8020 -5.7817 -9.5086 6.3264

JOB |

Energies

Energy Value Units
SCF Done: -933.791190341 Eh
Zero-point correction 0.246675 Eh
Thermal correction to Energy 0.264325 Eh
Thermal correction to Enthalpy 0.265269 Eh
Thermal correction to Gibbs Free Energy 0.199815 Eh
Sum of electronic and zero-point Energies -933.544515 Eh
Sum of electronic and thermal Energies -933.526866 Eh
Sum of electronic and thermal Enthalpies -933.525922 Eh
Sum of electronic and thermal Free Energies -933.591375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6441 -3.5451 -3.6650 5.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5230 -109.1151 -122.4956 -5.5328 10.8956 -3.0927

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