GENERAL INFO

Title: 000030450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20832
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: -835.614984174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4606 -0.7830 -0.9226 2.7420

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2491 -93.0719 -100.0249 15.1612 0.6678 -3.5437

JOB |

Energies

Energy Value Units
SCF Done: -835.614975429 Eh
Zero-point correction 0.218830 Eh
Thermal correction to Energy 0.234524 Eh
Thermal correction to Enthalpy 0.235469 Eh
Thermal correction to Gibbs Free Energy 0.174248 Eh
Sum of electronic and zero-point Energies -835.396145 Eh
Sum of electronic and thermal Energies -835.380451 Eh
Sum of electronic and thermal Enthalpies -835.379507 Eh
Sum of electronic and thermal Free Energies -835.440727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4565 -0.7562 0.9553 2.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2411 -93.5916 -99.9326 -15.6542 -0.0790 3.3735

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