GENERAL INFO

Title: 000229621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15Cl2NO4
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: -1778.91921926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0831 -4.9445 -0.1688 4.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7614 -127.0532 -134.0469 -5.0084 4.1385 -1.3303

JOB |

Energies

Energy Value Units
SCF Done: -1778.91921564 Eh
Zero-point correction 0.262586 Eh
Thermal correction to Energy 0.283871 Eh
Thermal correction to Enthalpy 0.284815 Eh
Thermal correction to Gibbs Free Energy 0.207006 Eh
Sum of electronic and zero-point Energies -1778.656630 Eh
Sum of electronic and thermal Energies -1778.635345 Eh
Sum of electronic and thermal Enthalpies -1778.634401 Eh
Sum of electronic and thermal Free Energies -1778.712210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5088 4.4562 1.5346 4.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0052 -125.7282 -134.6182 2.7714 -2.3110 1.5058

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