GENERAL INFO

Title: 000188803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -1138.79707358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3751 0.8891 0.2250 0.9909

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0058 -117.0479 -137.5997 0.6481 -4.9508 0.1415

JOB |

Energies

Energy Value Units
SCF Done: -1138.79715333 Eh
Zero-point correction 0.280482 Eh
Thermal correction to Energy 0.303065 Eh
Thermal correction to Enthalpy 0.304009 Eh
Thermal correction to Gibbs Free Energy 0.224479 Eh
Sum of electronic and zero-point Energies -1138.516671 Eh
Sum of electronic and thermal Energies -1138.494088 Eh
Sum of electronic and thermal Enthalpies -1138.493144 Eh
Sum of electronic and thermal Free Energies -1138.572674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2857 0.9259 0.2033 0.9901

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6495 -116.9561 -137.0786 -1.6918 -6.8482 -0.0649

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