GENERAL INFO

Title: 000092472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -1102.64277032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2547 -1.9315 -0.6425 3.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3953 -123.5894 -132.9186 -4.1916 2.6195 -6.9492

JOB |

Energies

Energy Value Units
SCF Done: -1102.64273330 Eh
Zero-point correction 0.290638 Eh
Thermal correction to Energy 0.311141 Eh
Thermal correction to Enthalpy 0.312085 Eh
Thermal correction to Gibbs Free Energy 0.237884 Eh
Sum of electronic and zero-point Energies -1102.352096 Eh
Sum of electronic and thermal Energies -1102.331592 Eh
Sum of electronic and thermal Enthalpies -1102.330648 Eh
Sum of electronic and thermal Free Energies -1102.404849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3732 -1.4747 1.0874 3.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3726 -120.8051 -133.9888 4.5752 2.7226 6.3565

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