GENERAL INFO

Title: 000050681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 2 N 2 O 2
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: -1605.36312818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6096 -1.8870 -0.5733 4.1132

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8009 -115.1406 -112.9988 -3.2098 -2.2691 -2.8377

JOB |

Energies

Energy Value Units
SCF Done: -1605.36316907 Eh
Zero-point correction 0.216346 Eh
Thermal correction to Energy 0.232665 Eh
Thermal correction to Enthalpy 0.233610 Eh
Thermal correction to Gibbs Free Energy 0.169634 Eh
Sum of electronic and zero-point Energies -1605.146823 Eh
Sum of electronic and thermal Energies -1605.130504 Eh
Sum of electronic and thermal Enthalpies -1605.129560 Eh
Sum of electronic and thermal Free Energies -1605.193535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6681 1.5836 0.9789 4.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1473 -113.3734 -115.7668 2.1504 2.7300 -3.1658

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