GENERAL INFO

Title: 000128804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1025.54434435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3882 -1.2251 0.2044 9.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1884 -87.8563 -107.7310 2.2378 7.1949 14.3352

JOB |

Energies

Energy Value Units
SCF Done: -1025.54434056 Eh
Zero-point correction 0.266704 Eh
Thermal correction to Energy 0.286126 Eh
Thermal correction to Enthalpy 0.287070 Eh
Thermal correction to Gibbs Free Energy 0.218609 Eh
Sum of electronic and zero-point Energies -1025.277637 Eh
Sum of electronic and thermal Energies -1025.258214 Eh
Sum of electronic and thermal Enthalpies -1025.257270 Eh
Sum of electronic and thermal Free Energies -1025.325731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0745 -0.7503 -0.7947 10.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0860 -81.7837 -114.1972 -2.9574 4.9445 -6.0852

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