GENERAL INFO

Title: 000186472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -836.816827307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2102 -0.1278 1.0681 8.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3574 -97.3167 -101.9604 14.1617 6.8194 0.2036

JOB |

Energies

Energy Value Units
SCF Done: -836.816855095 Eh
Zero-point correction 0.238734 Eh
Thermal correction to Energy 0.256069 Eh
Thermal correction to Enthalpy 0.257013 Eh
Thermal correction to Gibbs Free Energy 0.191470 Eh
Sum of electronic and zero-point Energies -836.578121 Eh
Sum of electronic and thermal Energies -836.560786 Eh
Sum of electronic and thermal Enthalpies -836.559842 Eh
Sum of electronic and thermal Free Energies -836.625385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2720 -0.1338 0.3504 8.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2227 -97.4778 -101.3995 15.1371 -0.6491 -0.4411

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