GENERAL INFO

Title: 000250264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15Cl2NO4
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: -1664.72358743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1648 1.3774 0.9227 1.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6650 -117.6977 -108.5915 0.8939 -5.6957 -13.9988

JOB |

Energies

Energy Value Units
SCF Done: -1664.72354632 Eh
Zero-point correction 0.244534 Eh
Thermal correction to Energy 0.264671 Eh
Thermal correction to Enthalpy 0.265616 Eh
Thermal correction to Gibbs Free Energy 0.192647 Eh
Sum of electronic and zero-point Energies -1664.479013 Eh
Sum of electronic and thermal Energies -1664.458875 Eh
Sum of electronic and thermal Enthalpies -1664.457931 Eh
Sum of electronic and thermal Free Energies -1664.530899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2222 1.0833 1.2463 1.6662

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1738 -111.6269 -114.2497 4.6901 -0.3908 -15.3354

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