GENERAL INFO

Title: 000268267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO4
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: -858.940278617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9146 -5.1829 -4.1989 7.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4146 -98.1388 -112.6709 3.7995 17.5194 -10.5952

JOB |

Energies

Energy Value Units
SCF Done: -858.940320184 Eh
Zero-point correction 0.257766 Eh
Thermal correction to Energy 0.275986 Eh
Thermal correction to Enthalpy 0.276930 Eh
Thermal correction to Gibbs Free Energy 0.208615 Eh
Sum of electronic and zero-point Energies -858.682554 Eh
Sum of electronic and thermal Energies -858.664334 Eh
Sum of electronic and thermal Enthalpies -858.663390 Eh
Sum of electronic and thermal Free Energies -858.731705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2598 -0.4838 6.4908 7.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5001 -95.7561 -112.6528 11.9582 -12.5177 7.2330

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