GENERAL INFO

Title: 000083129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 O 6
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: -1049.69138711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5449 4.6148 -0.0417 6.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1553 -130.5354 -119.3416 -4.1473 -1.9229 -2.5131

JOB |

Energies

Energy Value Units
SCF Done: -1049.69137845 Eh
Zero-point correction 0.320025 Eh
Thermal correction to Energy 0.340396 Eh
Thermal correction to Enthalpy 0.341340 Eh
Thermal correction to Gibbs Free Energy 0.269906 Eh
Sum of electronic and zero-point Energies -1049.371353 Eh
Sum of electronic and thermal Energies -1049.350983 Eh
Sum of electronic and thermal Enthalpies -1049.350039 Eh
Sum of electronic and thermal Free Energies -1049.421472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5927 -5.9311 -0.2401 6.4775

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8089 -126.0582 -119.3577 3.1168 2.5925 -1.6318

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