GENERAL INFO

Title: 000095621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1625.27406952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6238 -3.7154 -2.7778 4.6808

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1520 -105.0264 -114.1011 7.4455 4.7499 -7.2981

JOB |

Energies

Energy Value Units
SCF Done: -1625.27398305 Eh
Zero-point correction 0.203079 Eh
Thermal correction to Energy 0.219246 Eh
Thermal correction to Enthalpy 0.220190 Eh
Thermal correction to Gibbs Free Energy 0.155553 Eh
Sum of electronic and zero-point Energies -1625.070904 Eh
Sum of electronic and thermal Energies -1625.054737 Eh
Sum of electronic and thermal Enthalpies -1625.053793 Eh
Sum of electronic and thermal Free Energies -1625.118430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9923 2.6279 -2.4594 4.6807

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8683 -100.4969 -112.5964 -3.1546 -6.7800 3.1183

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