GENERAL INFO

Title: 000194179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 O 11
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: -1402.29650730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7148 2.3867 2.0420 7.4132

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5337 -138.8343 -151.3253 -8.1377 6.5785 0.0246

JOB |

Energies

Energy Value Units
SCF Done: -1402.29654228 Eh
Zero-point correction 0.298257 Eh
Thermal correction to Energy 0.323360 Eh
Thermal correction to Enthalpy 0.324305 Eh
Thermal correction to Gibbs Free Energy 0.241365 Eh
Sum of electronic and zero-point Energies -1401.998285 Eh
Sum of electronic and thermal Energies -1401.973182 Eh
Sum of electronic and thermal Enthalpies -1401.972238 Eh
Sum of electronic and thermal Free Energies -1402.055177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3706 -0.5258 3.7537 7.4129

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8097 -152.6717 -139.5125 2.7425 2.9426 0.1927

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