GENERAL INFO

Title: 000232099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13Cl2NO3
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: -1626.46591214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1449 0.1966 -1.0116 1.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5557 -109.3111 -115.6201 -4.6270 -1.8565 1.9073

JOB |

Energies

Energy Value Units
SCF Done: -1626.46582297 Eh
Zero-point correction 0.225335 Eh
Thermal correction to Energy 0.243372 Eh
Thermal correction to Enthalpy 0.244316 Eh
Thermal correction to Gibbs Free Energy 0.174802 Eh
Sum of electronic and zero-point Energies -1626.240488 Eh
Sum of electronic and thermal Energies -1626.222451 Eh
Sum of electronic and thermal Enthalpies -1626.221506 Eh
Sum of electronic and thermal Free Energies -1626.291021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9223 0.6902 1.0214 1.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5085 -110.0777 -114.3862 1.1868 -4.2031 -3.5431

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