GENERAL INFO

Title: 000048481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -839.363383384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2176 1.1830 -1.6463 3.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5490 -106.8934 -106.2098 -8.2643 5.2292 -2.6735

JOB |

Energies

Energy Value Units
SCF Done: -839.363412482 Eh
Zero-point correction 0.286342 Eh
Thermal correction to Energy 0.305031 Eh
Thermal correction to Enthalpy 0.305975 Eh
Thermal correction to Gibbs Free Energy 0.238920 Eh
Sum of electronic and zero-point Energies -839.077070 Eh
Sum of electronic and thermal Energies -839.058381 Eh
Sum of electronic and thermal Enthalpies -839.057437 Eh
Sum of electronic and thermal Free Energies -839.124493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4535 -0.0061 1.7349 3.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0866 -112.3219 -105.8298 2.2201 6.0534 0.0773

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