GENERAL INFO

Title: 000097355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 Cl 1 N 3 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: -1353.96557221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7255 -0.1213 0.1455 2.7321

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0812 -125.3287 -116.6393 6.4147 -9.8252 -3.9185

JOB |

Energies

Energy Value Units
SCF Done: -1353.96555411 Eh
Zero-point correction 0.294022 Eh
Thermal correction to Energy 0.314606 Eh
Thermal correction to Enthalpy 0.315550 Eh
Thermal correction to Gibbs Free Energy 0.239470 Eh
Sum of electronic and zero-point Energies -1353.671532 Eh
Sum of electronic and thermal Energies -1353.650948 Eh
Sum of electronic and thermal Enthalpies -1353.650004 Eh
Sum of electronic and thermal Free Energies -1353.726084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7227 -0.2011 0.1009 2.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7282 -125.6341 -116.4126 6.9663 -9.3326 -3.8360

Report data Creative Commons License
This HTML file Creative Commons License