GENERAL INFO

Title: 000282960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15Cl2NO4
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: -1816.98176527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9974 1.6115 0.0312 1.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7518 -138.0356 -138.0130 4.3206 1.9793 0.3520

JOB |

Energies

Energy Value Units
SCF Done: -1816.98174558 Eh
Zero-point correction 0.267375 Eh
Thermal correction to Energy 0.288473 Eh
Thermal correction to Enthalpy 0.289417 Eh
Thermal correction to Gibbs Free Energy 0.214254 Eh
Sum of electronic and zero-point Energies -1816.714370 Eh
Sum of electronic and thermal Energies -1816.693273 Eh
Sum of electronic and thermal Enthalpies -1816.692329 Eh
Sum of electronic and thermal Free Energies -1816.767492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0135 1.5644 0.3417 1.8951

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5337 -137.9706 -138.1241 4.6003 0.1486 0.0595

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