GENERAL INFO

Title: 000072250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 5
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: -913.273267119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2836 -3.6869 2.5164 7.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5877 -106.5580 -106.4003 -5.4362 10.7321 -5.6644

JOB |

Energies

Energy Value Units
SCF Done: -913.273301690 Eh
Zero-point correction 0.269241 Eh
Thermal correction to Energy 0.287367 Eh
Thermal correction to Enthalpy 0.288311 Eh
Thermal correction to Gibbs Free Energy 0.222484 Eh
Sum of electronic and zero-point Energies -913.004060 Eh
Sum of electronic and thermal Energies -912.985935 Eh
Sum of electronic and thermal Enthalpies -912.984991 Eh
Sum of electronic and thermal Free Energies -913.050818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7981 4.0112 3.1155 7.7080

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7339 -107.5424 -105.0632 -2.7797 -9.2837 6.0082

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