GENERAL INFO

Title: 000216641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14N2O4
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: -684.689218513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3078 0.7424 -1.7387 6.5850

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0890 -83.6540 -71.5858 11.4239 0.7414 -9.4108

JOB |

Energies

Energy Value Units
SCF Done: -684.689222577 Eh
Zero-point correction 0.218974 Eh
Thermal correction to Energy 0.233343 Eh
Thermal correction to Enthalpy 0.234287 Eh
Thermal correction to Gibbs Free Energy 0.176526 Eh
Sum of electronic and zero-point Energies -684.470248 Eh
Sum of electronic and thermal Energies -684.455880 Eh
Sum of electronic and thermal Enthalpies -684.454935 Eh
Sum of electronic and thermal Free Energies -684.512697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2147 1.2903 -1.7540 6.5851

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8823 -75.2821 -79.2246 11.7521 5.3251 -9.8877

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