GENERAL INFO

Title: 000196857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192662
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: -836.902680489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4468 -0.7741 6.0017 7.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9318 -99.7892 -105.7481 -15.2813 -11.0229 -4.9215

JOB |

Energies

Energy Value Units
SCF Done: -836.902717321 Eh
Zero-point correction 0.243348 Eh
Thermal correction to Energy 0.259110 Eh
Thermal correction to Enthalpy 0.260054 Eh
Thermal correction to Gibbs Free Energy 0.199220 Eh
Sum of electronic and zero-point Energies -836.659370 Eh
Sum of electronic and thermal Energies -836.643607 Eh
Sum of electronic and thermal Enthalpies -836.642663 Eh
Sum of electronic and thermal Free Energies -836.703497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7993 -0.2036 -5.7722 7.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1520 -105.8718 -104.1567 15.5905 -11.2871 7.7555

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