GENERAL INFO

Title: 000030000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 2 N 1 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: -1356.24206209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1485 -0.0062 0.0975 1.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8772 -91.4174 -75.0094 -0.1450 -0.3446 0.0270

JOB |

Energies

Energy Value Units
SCF Done: -1356.24205908 Eh
Zero-point correction 0.102879 Eh
Thermal correction to Energy 0.114004 Eh
Thermal correction to Enthalpy 0.114948 Eh
Thermal correction to Gibbs Free Energy 0.064113 Eh
Sum of electronic and zero-point Energies -1356.139180 Eh
Sum of electronic and thermal Energies -1356.128055 Eh
Sum of electronic and thermal Enthalpies -1356.127111 Eh
Sum of electronic and thermal Free Energies -1356.177946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1472 -0.0003 0.1117 1.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8959 -91.4184 -75.0272 -0.0298 -0.2738 0.0052

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