GENERAL INFO

Title: 000288539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O7
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: -1216.88878639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2980 -5.1895 0.4437 5.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9128 -149.3619 -137.7785 -25.3264 -7.2683 -6.5460

JOB |

Energies

Energy Value Units
SCF Done: -1216.88878857 Eh
Zero-point correction 0.318416 Eh
Thermal correction to Energy 0.343455 Eh
Thermal correction to Enthalpy 0.344399 Eh
Thermal correction to Gibbs Free Energy 0.259784 Eh
Sum of electronic and zero-point Energies -1216.570373 Eh
Sum of electronic and thermal Energies -1216.545334 Eh
Sum of electronic and thermal Enthalpies -1216.544389 Eh
Sum of electronic and thermal Free Energies -1216.629005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2691 5.1777 -0.6243 5.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4657 -144.8870 -141.9067 -23.9107 11.5635 10.1575

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