GENERAL INFO

Title: 000179892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 11 O 3
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: -1293.82659497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2298 -1.7955 0.3236 6.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6500 -152.2424 -150.2749 -31.2062 -5.2517 0.2082

JOB |

Energies

Energy Value Units
SCF Done: -1293.82654668 Eh
Zero-point correction 0.324520 Eh
Thermal correction to Energy 0.350284 Eh
Thermal correction to Enthalpy 0.351228 Eh
Thermal correction to Gibbs Free Energy 0.264772 Eh
Sum of electronic and zero-point Energies -1293.502026 Eh
Sum of electronic and thermal Energies -1293.476263 Eh
Sum of electronic and thermal Enthalpies -1293.475319 Eh
Sum of electronic and thermal Free Energies -1293.561775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2988 -1.4504 -0.5967 6.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5526 -155.3549 -150.3786 31.6415 -2.2290 0.3746

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