GENERAL INFO

Title: 000278756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O4
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: -874.942696435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4898 0.9834 1.3512 2.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9640 -99.5400 -106.7750 -0.2500 -0.8616 1.2341

JOB |

Energies

Energy Value Units
SCF Done: -874.942670757 Eh
Zero-point correction 0.249875 Eh
Thermal correction to Energy 0.265530 Eh
Thermal correction to Enthalpy 0.266474 Eh
Thermal correction to Gibbs Free Energy 0.206516 Eh
Sum of electronic and zero-point Energies -874.692795 Eh
Sum of electronic and thermal Energies -874.677141 Eh
Sum of electronic and thermal Enthalpies -874.676197 Eh
Sum of electronic and thermal Free Energies -874.736155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3889 -1.8067 -0.1469 2.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0494 -102.8356 -103.3233 1.5103 0.7813 -3.6609

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