GENERAL INFO

Title: 000099745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Cl 3 N 2 O 4
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: -2292.28682342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7727 2.4275 -0.5529 3.7265

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0749 -151.9966 -154.6801 3.0405 2.7571 -4.6322

JOB |

Energies

Energy Value Units
SCF Done: -2292.28674836 Eh
Zero-point correction 0.247987 Eh
Thermal correction to Energy 0.268689 Eh
Thermal correction to Enthalpy 0.269633 Eh
Thermal correction to Gibbs Free Energy 0.195616 Eh
Sum of electronic and zero-point Energies -2292.038762 Eh
Sum of electronic and thermal Energies -2292.018059 Eh
Sum of electronic and thermal Enthalpies -2292.017115 Eh
Sum of electronic and thermal Free Energies -2292.091132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8445 2.1852 -1.0106 3.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2141 -153.7508 -152.9368 3.8293 2.8090 -4.5692

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