GENERAL INFO

Title: 000016499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 1 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: -1028.24228611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4454 -2.3320 1.5407 4.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0146 -80.8026 -84.5792 0.9478 6.0505 -1.7773

JOB |

Energies

Energy Value Units
SCF Done: -1028.24227396 Eh
Zero-point correction 0.140492 Eh
Thermal correction to Energy 0.152328 Eh
Thermal correction to Enthalpy 0.153272 Eh
Thermal correction to Gibbs Free Energy 0.102493 Eh
Sum of electronic and zero-point Energies -1028.101782 Eh
Sum of electronic and thermal Energies -1028.089946 Eh
Sum of electronic and thermal Enthalpies -1028.089002 Eh
Sum of electronic and thermal Free Energies -1028.139781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5833 2.0249 1.6565 4.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7713 -80.6166 -84.8196 0.0541 -5.0000 2.3595

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