GENERAL INFO

Title: 000003201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2089
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: -913.292605910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7386 -0.2688 -0.6189 2.8205

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6946 -99.5651 -108.7661 -16.3849 8.2841 1.2607

JOB |

Energies

Energy Value Units
SCF Done: -913.292535324 Eh
Zero-point correction 0.271388 Eh
Thermal correction to Energy 0.288822 Eh
Thermal correction to Enthalpy 0.289766 Eh
Thermal correction to Gibbs Free Energy 0.225400 Eh
Sum of electronic and zero-point Energies -913.021147 Eh
Sum of electronic and thermal Energies -913.003714 Eh
Sum of electronic and thermal Enthalpies -913.002769 Eh
Sum of electronic and thermal Free Energies -913.067135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6719 -0.5222 0.7370 2.8205

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9428 -104.8170 -108.1758 19.6572 4.6414 -2.4704

Report data Creative Commons License
This HTML file Creative Commons License