GENERAL INFO

Title: 000258180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O7
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: -1138.36492360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3492 -5.5266 -0.6554 6.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6961 -119.5881 -137.7665 -17.9594 11.4364 0.7291

JOB |

Energies

Energy Value Units
SCF Done: -1138.36492806 Eh
Zero-point correction 0.262322 Eh
Thermal correction to Energy 0.284916 Eh
Thermal correction to Enthalpy 0.285860 Eh
Thermal correction to Gibbs Free Energy 0.207935 Eh
Sum of electronic and zero-point Energies -1138.102606 Eh
Sum of electronic and thermal Energies -1138.080012 Eh
Sum of electronic and thermal Enthalpies -1138.079068 Eh
Sum of electronic and thermal Free Energies -1138.156993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3229 -5.5752 -0.1086 6.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4566 -118.4464 -136.7413 -17.8524 14.9169 -2.3835

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