GENERAL INFO

Title: 000001021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 O 4
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: -798.899422494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8170 1.9064 1.8415 3.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0573 -85.5017 -92.6851 7.8503 -2.9294 1.4692

JOB |

Energies

Energy Value Units
SCF Done: -798.899399076 Eh
Zero-point correction 0.236865 Eh
Thermal correction to Energy 0.253771 Eh
Thermal correction to Enthalpy 0.254715 Eh
Thermal correction to Gibbs Free Energy 0.188633 Eh
Sum of electronic and zero-point Energies -798.662534 Eh
Sum of electronic and thermal Energies -798.645628 Eh
Sum of electronic and thermal Enthalpies -798.644684 Eh
Sum of electronic and thermal Free Energies -798.710766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9412 -1.8647 1.7563 3.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3423 -86.1031 -92.9801 7.9045 3.3668 -1.2625

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