GENERAL INFO

Title: 000118071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 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: -1103.74206661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8719 -1.5423 -3.4354 6.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1939 -124.2839 -127.9604 11.0295 -3.4492 4.6239

JOB |

Energies

Energy Value Units
SCF Done: -1103.74209224 Eh
Zero-point correction 0.309363 Eh
Thermal correction to Energy 0.332226 Eh
Thermal correction to Enthalpy 0.333171 Eh
Thermal correction to Gibbs Free Energy 0.253045 Eh
Sum of electronic and zero-point Energies -1103.432730 Eh
Sum of electronic and thermal Energies -1103.409866 Eh
Sum of electronic and thermal Enthalpies -1103.408922 Eh
Sum of electronic and thermal Free Energies -1103.489048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2784 -0.5342 -2.9923 6.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9554 -120.9374 -128.5513 5.6500 -5.6691 4.6185

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