GENERAL INFO

Title: 000057312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35996
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: -835.677973651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0694 4.0536 -0.0005 4.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6376 -97.6121 -100.1499 12.4941 -0.0108 0.0140

JOB |

Energies

Energy Value Units
SCF Done: -835.677967703 Eh
Zero-point correction 0.217257 Eh
Thermal correction to Energy 0.233192 Eh
Thermal correction to Enthalpy 0.234136 Eh
Thermal correction to Gibbs Free Energy 0.170580 Eh
Sum of electronic and zero-point Energies -835.460711 Eh
Sum of electronic and thermal Energies -835.444776 Eh
Sum of electronic and thermal Enthalpies -835.443832 Eh
Sum of electronic and thermal Free Energies -835.507388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1154 4.0298 0.0014 4.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8367 -97.6044 -100.1499 -11.7348 -0.0203 -0.0105

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