GENERAL INFO

Title: 000244838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O6
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: -1065.73077149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1989 0.5233 -2.4206 3.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1843 -129.3125 -127.7084 -7.0576 -7.1857 -3.2624

JOB |

Energies

Energy Value Units
SCF Done: -1065.73079771 Eh
Zero-point correction 0.309709 Eh
Thermal correction to Energy 0.328761 Eh
Thermal correction to Enthalpy 0.329705 Eh
Thermal correction to Gibbs Free Energy 0.261999 Eh
Sum of electronic and zero-point Energies -1065.421088 Eh
Sum of electronic and thermal Energies -1065.402037 Eh
Sum of electronic and thermal Enthalpies -1065.401093 Eh
Sum of electronic and thermal Free Energies -1065.468799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2375 -2.4263 0.2735 3.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3204 -125.7266 -130.4683 -4.1663 9.7016 2.1776

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