GENERAL INFO

Title: 000128433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66091
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: -1049.67706708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6145 2.0092 -1.2090 7.9673

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3050 -118.1037 -115.7700 -8.3203 1.9014 -0.1952

JOB |

Energies

Energy Value Units
SCF Done: -1049.67708981 Eh
Zero-point correction 0.316082 Eh
Thermal correction to Energy 0.339004 Eh
Thermal correction to Enthalpy 0.339948 Eh
Thermal correction to Gibbs Free Energy 0.262618 Eh
Sum of electronic and zero-point Energies -1049.361007 Eh
Sum of electronic and thermal Energies -1049.338086 Eh
Sum of electronic and thermal Enthalpies -1049.337142 Eh
Sum of electronic and thermal Free Energies -1049.414472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9081 0.7222 -0.6512 7.9677

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4843 -116.0430 -115.6203 -4.0779 -0.1368 -0.8027

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