GENERAL INFO

Title: 000248544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150500
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: -1626.48565603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8316 -2.4688 -0.3095 2.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6407 -131.4259 -113.9814 9.4762 -3.2356 -0.2776

JOB |

Energies

Energy Value Units
SCF Done: -1626.48564883 Eh
Zero-point correction 0.227499 Eh
Thermal correction to Energy 0.244517 Eh
Thermal correction to Enthalpy 0.245461 Eh
Thermal correction to Gibbs Free Energy 0.179940 Eh
Sum of electronic and zero-point Energies -1626.258150 Eh
Sum of electronic and thermal Energies -1626.241132 Eh
Sum of electronic and thermal Enthalpies -1626.240188 Eh
Sum of electronic and thermal Free Energies -1626.305709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8841 -2.4486 0.3241 2.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2048 -130.8516 -113.7949 -11.1179 -3.0861 0.4661

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