GENERAL INFO

Title: 000126982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 4
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: -837.998400920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5911 1.9153 4.0945 7.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1790 -86.6600 -101.4524 -0.3321 -2.1996 -2.6287

JOB |

Energies

Energy Value Units
SCF Done: -837.998451646 Eh
Zero-point correction 0.261698 Eh
Thermal correction to Energy 0.280153 Eh
Thermal correction to Enthalpy 0.281097 Eh
Thermal correction to Gibbs Free Energy 0.214660 Eh
Sum of electronic and zero-point Energies -837.736753 Eh
Sum of electronic and thermal Energies -837.718298 Eh
Sum of electronic and thermal Enthalpies -837.717354 Eh
Sum of electronic and thermal Free Energies -837.783791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2985 2.9190 -3.8856 7.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4396 -87.5682 -101.4335 -4.7692 -2.6724 2.6137

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