GENERAL INFO

Title: 000001814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/631
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: -913.294434212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4659 -4.1306 0.0408 6.8512

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3137 -110.7719 -104.1919 5.5583 -13.6957 1.2621

JOB |

Energies

Energy Value Units
SCF Done: -913.294452518 Eh
Zero-point correction 0.271205 Eh
Thermal correction to Energy 0.288764 Eh
Thermal correction to Enthalpy 0.289708 Eh
Thermal correction to Gibbs Free Energy 0.224637 Eh
Sum of electronic and zero-point Energies -913.023248 Eh
Sum of electronic and thermal Energies -913.005689 Eh
Sum of electronic and thermal Enthalpies -913.004744 Eh
Sum of electronic and thermal Free Energies -913.069816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1482 -4.4219 -0.9377 6.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0452 -110.3391 -105.4397 -1.5548 -14.3845 -1.7598

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