GENERAL INFO

Title: 000004597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 7
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: -1046.21337242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0426 -4.0175 -0.1450 4.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1452 -117.9224 -120.7432 14.9375 0.7490 3.0827

JOB |

Energies

Energy Value Units
SCF Done: -1046.21336389 Eh
Zero-point correction 0.265245 Eh
Thermal correction to Energy 0.284527 Eh
Thermal correction to Enthalpy 0.285471 Eh
Thermal correction to Gibbs Free Energy 0.216492 Eh
Sum of electronic and zero-point Energies -1045.948119 Eh
Sum of electronic and thermal Energies -1045.928837 Eh
Sum of electronic and thermal Enthalpies -1045.927892 Eh
Sum of electronic and thermal Free Energies -1045.996872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9689 3.8573 -1.1959 4.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1756 -115.8812 -123.0092 -14.9406 1.6408 3.2688

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