GENERAL INFO

Title: 000202871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -760.779752100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7881 0.3925 3.5846 4.5582

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7278 -97.2139 -87.2184 -10.5152 10.8048 2.2874

JOB |

Energies

Energy Value Units
SCF Done: -760.779789210 Eh
Zero-point correction 0.229323 Eh
Thermal correction to Energy 0.244285 Eh
Thermal correction to Enthalpy 0.245229 Eh
Thermal correction to Gibbs Free Energy 0.186536 Eh
Sum of electronic and zero-point Energies -760.550466 Eh
Sum of electronic and thermal Energies -760.535504 Eh
Sum of electronic and thermal Enthalpies -760.534560 Eh
Sum of electronic and thermal Free Energies -760.593253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0025 -2.5507 -2.2918 4.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3540 -93.2327 -90.6143 14.0863 -2.4637 6.9252

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