GENERAL INFO

Title: 000235025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O4
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: -836.957933378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1808 2.7903 1.8791 4.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4432 -99.3565 -105.5601 -14.3691 -1.0953 8.5207

JOB |

Energies

Energy Value Units
SCF Done: -836.957903842 Eh
Zero-point correction 0.243938 Eh
Thermal correction to Energy 0.260403 Eh
Thermal correction to Enthalpy 0.261347 Eh
Thermal correction to Gibbs Free Energy 0.196813 Eh
Sum of electronic and zero-point Energies -836.713966 Eh
Sum of electronic and thermal Energies -836.697501 Eh
Sum of electronic and thermal Enthalpies -836.696557 Eh
Sum of electronic and thermal Free Energies -836.761091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2651 -1.9812 -2.6486 4.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8128 -104.8135 -99.2434 -1.2232 -14.4245 8.8472

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