GENERAL INFO

Title: 000099546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -1626.41433893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5228 0.5269 -1.1042 1.3305

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9627 -122.7494 -116.1491 -0.2080 -2.1239 -0.2531

JOB |

Energies

Energy Value Units
SCF Done: -1626.41425294 Eh
Zero-point correction 0.225512 Eh
Thermal correction to Energy 0.243232 Eh
Thermal correction to Enthalpy 0.244176 Eh
Thermal correction to Gibbs Free Energy 0.177294 Eh
Sum of electronic and zero-point Energies -1626.188741 Eh
Sum of electronic and thermal Energies -1626.171021 Eh
Sum of electronic and thermal Enthalpies -1626.170077 Eh
Sum of electronic and thermal Free Energies -1626.236959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5742 1.0717 0.5407 1.3306

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4510 -119.6951 -119.2733 -1.8451 -0.3893 3.2616

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