GENERAL INFO

Title: 000126945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -914.424109069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8001 3.7846 -1.7448 8.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6919 -115.0105 -111.6522 4.6052 14.2036 -6.7311

JOB |

Energies

Energy Value Units
SCF Done: -914.424119099 Eh
Zero-point correction 0.290160 Eh
Thermal correction to Energy 0.309292 Eh
Thermal correction to Enthalpy 0.310236 Eh
Thermal correction to Gibbs Free Energy 0.241127 Eh
Sum of electronic and zero-point Energies -914.133959 Eh
Sum of electronic and thermal Energies -914.114827 Eh
Sum of electronic and thermal Enthalpies -914.113883 Eh
Sum of electronic and thermal Free Energies -914.182992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7806 -3.7871 1.8243 8.8435

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5594 -115.0659 -112.1686 -4.1956 -14.2599 -6.7617

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