GENERAL INFO

Title: 000212990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15ClN2O4
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: -1183.38875228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3729 -0.8642 0.2328 1.6389

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7560 -94.7136 -92.9646 -6.5193 10.7935 -0.1083

JOB |

Energies

Energy Value Units
SCF Done: -1183.38860777 Eh
Zero-point correction 0.238890 Eh
Thermal correction to Energy 0.256460 Eh
Thermal correction to Enthalpy 0.257404 Eh
Thermal correction to Gibbs Free Energy 0.191936 Eh
Sum of electronic and zero-point Energies -1183.149718 Eh
Sum of electronic and thermal Energies -1183.132148 Eh
Sum of electronic and thermal Enthalpies -1183.131204 Eh
Sum of electronic and thermal Free Energies -1183.196672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1009 -1.1249 0.4564 1.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5055 -86.7598 -96.5674 4.7004 -2.8244 9.6807

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