GENERAL INFO

Title: 000146024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -874.876200283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4586 6.0792 0.6024 7.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9683 -101.2069 -102.5078 8.5684 -6.8200 7.8112

JOB |

Energies

Energy Value Units
SCF Done: -874.876197563 Eh
Zero-point correction 0.246048 Eh
Thermal correction to Energy 0.263366 Eh
Thermal correction to Enthalpy 0.264310 Eh
Thermal correction to Gibbs Free Energy 0.198973 Eh
Sum of electronic and zero-point Energies -874.630150 Eh
Sum of electronic and thermal Energies -874.612832 Eh
Sum of electronic and thermal Enthalpies -874.611887 Eh
Sum of electronic and thermal Free Energies -874.677224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2142 -6.2725 -0.3096 7.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5356 -102.6151 -103.5578 -8.5432 7.7374 9.2181

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