GENERAL INFO

Title: 000153199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 2 N 2 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: -1680.44272424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5567 0.0215 4.5418 4.8012

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7177 -118.8468 -124.0947 1.0465 3.6009 0.5084

JOB |

Energies

Energy Value Units
SCF Done: -1680.44266129 Eh
Zero-point correction 0.219521 Eh
Thermal correction to Energy 0.236997 Eh
Thermal correction to Enthalpy 0.237941 Eh
Thermal correction to Gibbs Free Energy 0.171632 Eh
Sum of electronic and zero-point Energies -1680.223141 Eh
Sum of electronic and thermal Energies -1680.205665 Eh
Sum of electronic and thermal Enthalpies -1680.204721 Eh
Sum of electronic and thermal Free Energies -1680.271030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4047 -3.5897 -2.8622 4.8012

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3100 -120.1042 -120.7048 2.8345 4.4013 -1.4468

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