GENERAL INFO

Title: 000278353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177053
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: -836.892147600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2174 -1.3654 2.7752 3.3239

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6880 -118.2310 -98.6432 -13.5209 6.5009 -0.5701

JOB |

Energies

Energy Value Units
SCF Done: -836.892091408 Eh
Zero-point correction 0.239308 Eh
Thermal correction to Energy 0.257201 Eh
Thermal correction to Enthalpy 0.258146 Eh
Thermal correction to Gibbs Free Energy 0.191589 Eh
Sum of electronic and zero-point Energies -836.652783 Eh
Sum of electronic and thermal Energies -836.634890 Eh
Sum of electronic and thermal Enthalpies -836.633946 Eh
Sum of electronic and thermal Free Energies -836.700502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9787 -0.9662 3.0259 3.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9534 -119.7158 -99.5030 -8.8709 7.3817 4.0237

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