GENERAL INFO

Title: 000049351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -835.803124854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2627 1.2375 0.0155 3.4895

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9741 -93.6287 -100.4920 -9.8540 0.0352 0.0298

JOB |

Energies

Energy Value Units
SCF Done: -835.803125456 Eh
Zero-point correction 0.219122 Eh
Thermal correction to Energy 0.234564 Eh
Thermal correction to Enthalpy 0.235508 Eh
Thermal correction to Gibbs Free Energy 0.174992 Eh
Sum of electronic and zero-point Energies -835.584004 Eh
Sum of electronic and thermal Energies -835.568562 Eh
Sum of electronic and thermal Enthalpies -835.567618 Eh
Sum of electronic and thermal Free Energies -835.628133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1810 -1.4338 0.0170 3.4893

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7705 -94.8998 -100.4918 -9.7081 -0.0351 -0.0328

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