GENERAL INFO

Title: 000235307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137523
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: -836.975844897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5745 -0.2956 -0.0136 2.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4714 -91.8896 -102.1252 9.1250 0.0062 0.0816

JOB |

Energies

Energy Value Units
SCF Done: -836.975841427 Eh
Zero-point correction 0.242152 Eh
Thermal correction to Energy 0.260038 Eh
Thermal correction to Enthalpy 0.260982 Eh
Thermal correction to Gibbs Free Energy 0.194645 Eh
Sum of electronic and zero-point Energies -836.733689 Eh
Sum of electronic and thermal Energies -836.715804 Eh
Sum of electronic and thermal Enthalpies -836.714859 Eh
Sum of electronic and thermal Free Energies -836.781196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5708 -0.3265 -0.0005 2.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2706 -92.1425 -102.1260 -9.1004 -0.0021 -0.0022

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