GENERAL INFO

Title: 000267566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165067
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: -858.868852843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5404 -5.1229 -0.5271 5.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3831 -122.3139 -104.2387 -7.6128 -2.9957 -4.5654

JOB |

Energies

Energy Value Units
SCF Done: -858.868860329 Eh
Zero-point correction 0.258618 Eh
Thermal correction to Energy 0.275493 Eh
Thermal correction to Enthalpy 0.276437 Eh
Thermal correction to Gibbs Free Energy 0.211495 Eh
Sum of electronic and zero-point Energies -858.610242 Eh
Sum of electronic and thermal Energies -858.593367 Eh
Sum of electronic and thermal Enthalpies -858.592423 Eh
Sum of electronic and thermal Free Energies -858.657365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1395 -4.8589 0.8420 5.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7210 -119.2749 -104.9309 11.2624 -3.2992 5.1466

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