GENERAL INFO

Title: 000048079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30730
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: -1353.96173471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2020 -0.1469 -1.4995 3.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8092 -117.5976 -128.6208 -8.0852 -1.4437 -10.1937

JOB |

Energies

Energy Value Units
SCF Done: -1353.96177304 Eh
Zero-point correction 0.294904 Eh
Thermal correction to Energy 0.314940 Eh
Thermal correction to Enthalpy 0.315884 Eh
Thermal correction to Gibbs Free Energy 0.242180 Eh
Sum of electronic and zero-point Energies -1353.666869 Eh
Sum of electronic and thermal Energies -1353.646833 Eh
Sum of electronic and thermal Enthalpies -1353.645889 Eh
Sum of electronic and thermal Free Energies -1353.719593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2485 0.1480 1.3960 3.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6526 -115.6937 -131.1106 8.0306 -2.9614 8.8565

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