GENERAL INFO

Title: 000191714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115028
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: -1049.67657215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8680 -1.4045 2.7314 4.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1418 -132.5049 -124.3518 -5.5612 -0.6171 -1.8590

JOB |

Energies

Energy Value Units
SCF Done: -1049.67651671 Eh
Zero-point correction 0.316530 Eh
Thermal correction to Energy 0.337724 Eh
Thermal correction to Enthalpy 0.338668 Eh
Thermal correction to Gibbs Free Energy 0.265147 Eh
Sum of electronic and zero-point Energies -1049.359987 Eh
Sum of electronic and thermal Energies -1049.338792 Eh
Sum of electronic and thermal Enthalpies -1049.337848 Eh
Sum of electronic and thermal Free Energies -1049.411370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9415 -0.7661 2.9016 4.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0914 -132.4719 -124.4502 -6.0549 -0.1902 -0.1142

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