GENERAL INFO

Title: 000146092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108311
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: -835.810209316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2431 -5.6080 -0.2184 5.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3078 -93.2407 -100.5634 -5.3030 -0.1555 0.5506

JOB |

Energies

Energy Value Units
SCF Done: -835.810199642 Eh
Zero-point correction 0.219535 Eh
Thermal correction to Energy 0.234487 Eh
Thermal correction to Enthalpy 0.235432 Eh
Thermal correction to Gibbs Free Energy 0.176550 Eh
Sum of electronic and zero-point Energies -835.590665 Eh
Sum of electronic and thermal Energies -835.575712 Eh
Sum of electronic and thermal Enthalpies -835.574768 Eh
Sum of electronic and thermal Free Energies -835.633650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3004 5.5993 0.0097 5.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1322 -94.1119 -100.5929 -5.4728 0.0004 -0.0194

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