GENERAL INFO

Title: 000019225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 2 N 1 O 3
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: -1587.18754643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7651 -0.5535 2.8937 8.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8282 -115.8978 -99.4874 -2.8041 0.0263 -3.6385

JOB |

Energies

Energy Value Units
SCF Done: -1587.18754247 Eh
Zero-point correction 0.197417 Eh
Thermal correction to Energy 0.213560 Eh
Thermal correction to Enthalpy 0.214504 Eh
Thermal correction to Gibbs Free Energy 0.151593 Eh
Sum of electronic and zero-point Energies -1586.990126 Eh
Sum of electronic and thermal Energies -1586.973982 Eh
Sum of electronic and thermal Enthalpies -1586.973038 Eh
Sum of electronic and thermal Free Energies -1587.035949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5667 -2.5222 2.3140 8.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3969 -109.5748 -102.8152 -3.9928 6.0188 6.4514

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