GENERAL INFO

Title: 000097125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -835.740155065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1072 -0.7959 1.3645 3.4857

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7398 -94.9747 -104.9424 -9.1923 -6.4890 -12.3239

JOB |

Energies

Energy Value Units
SCF Done: -835.740158542 Eh
Zero-point correction 0.220246 Eh
Thermal correction to Energy 0.236409 Eh
Thermal correction to Enthalpy 0.237353 Eh
Thermal correction to Gibbs Free Energy 0.175244 Eh
Sum of electronic and zero-point Energies -835.519912 Eh
Sum of electronic and thermal Energies -835.503750 Eh
Sum of electronic and thermal Enthalpies -835.502806 Eh
Sum of electronic and thermal Free Energies -835.564914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0759 -0.4498 -1.5760 3.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8835 -104.6683 -96.1833 10.6392 -2.5001 12.8148

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