GENERAL INFO

Title: 000237017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13Cl2NO4
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: -1777.73952537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8416 -1.1948 1.4410 3.4027

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4096 -127.2161 -125.5353 4.0518 1.5174 0.4198

JOB |

Energies

Energy Value Units
SCF Done: -1777.73947589 Eh
Zero-point correction 0.239465 Eh
Thermal correction to Energy 0.259990 Eh
Thermal correction to Enthalpy 0.260934 Eh
Thermal correction to Gibbs Free Energy 0.186959 Eh
Sum of electronic and zero-point Energies -1777.500011 Eh
Sum of electronic and thermal Energies -1777.479486 Eh
Sum of electronic and thermal Enthalpies -1777.478542 Eh
Sum of electronic and thermal Free Energies -1777.552517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7338 0.2062 2.0160 3.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0871 -126.6906 -127.6922 2.9875 1.2068 -0.5165

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