GENERAL INFO

Title: 000047455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 Cl 3 N 1 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: -2239.43342327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1556 -2.2472 0.0403 3.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6948 -157.0954 -141.7267 -15.7342 0.1095 0.1421

JOB |

Energies

Energy Value Units
SCF Done: -2239.43343319 Eh
Zero-point correction 0.273113 Eh
Thermal correction to Energy 0.296063 Eh
Thermal correction to Enthalpy 0.297007 Eh
Thermal correction to Gibbs Free Energy 0.215209 Eh
Sum of electronic and zero-point Energies -2239.160320 Eh
Sum of electronic and thermal Energies -2239.137370 Eh
Sum of electronic and thermal Enthalpies -2239.136426 Eh
Sum of electronic and thermal Free Energies -2239.218225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1091 -2.2910 0.0346 3.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0637 -156.8128 -141.7260 -17.4343 0.0878 0.0931

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