GENERAL INFO

Title: 000084723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 O 8
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: -1253.96699109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1821 -0.2517 4.6664 6.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.9428 -120.1950 -138.7061 11.6290 17.1864 -15.2257

JOB |

Energies

Energy Value Units
SCF Done: -1253.96694854 Eh
Zero-point correction 0.318682 Eh
Thermal correction to Energy 0.342878 Eh
Thermal correction to Enthalpy 0.343822 Eh
Thermal correction to Gibbs Free Energy 0.262546 Eh
Sum of electronic and zero-point Energies -1253.648267 Eh
Sum of electronic and thermal Energies -1253.624070 Eh
Sum of electronic and thermal Enthalpies -1253.623126 Eh
Sum of electronic and thermal Free Energies -1253.704402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2575 -0.3561 -4.5910 6.2714

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.7891 -118.4230 -139.8627 2.3744 -19.9178 -12.4169

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