GENERAL INFO

Title: 000024185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17810
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: -839.376864026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1791 1.6144 -0.3740 2.7376

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1540 -106.3901 -99.1417 3.2063 1.6783 -4.7466

JOB |

Energies

Energy Value Units
SCF Done: -839.376903659 Eh
Zero-point correction 0.287085 Eh
Thermal correction to Energy 0.305249 Eh
Thermal correction to Enthalpy 0.306193 Eh
Thermal correction to Gibbs Free Energy 0.240977 Eh
Sum of electronic and zero-point Energies -839.089819 Eh
Sum of electronic and thermal Energies -839.071655 Eh
Sum of electronic and thermal Enthalpies -839.070711 Eh
Sum of electronic and thermal Free Energies -839.135927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3480 -1.3732 -0.3102 2.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0855 -106.2601 -99.1904 1.4384 -2.9634 4.3720

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