GENERAL INFO

Title: 000014590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9205
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: -1587.21561271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2005 -1.5938 -1.1867 2.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6022 -106.0087 -108.6980 -5.5025 5.8953 1.7666

JOB |

Energies

Energy Value Units
SCF Done: -1587.21563197 Eh
Zero-point correction 0.197853 Eh
Thermal correction to Energy 0.213993 Eh
Thermal correction to Enthalpy 0.214937 Eh
Thermal correction to Gibbs Free Energy 0.152440 Eh
Sum of electronic and zero-point Energies -1587.017779 Eh
Sum of electronic and thermal Energies -1587.001639 Eh
Sum of electronic and thermal Enthalpies -1587.000695 Eh
Sum of electronic and thermal Free Energies -1587.063192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0048 -1.4853 1.4743 2.3214

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7602 -106.8122 -107.6446 5.0166 5.2316 -2.6431

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