GENERAL INFO

Title: 000018087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 2 N 1 O 1
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: -1320.35382420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 9.4176 -0.0010 9.4176

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5345 -79.0521 -78.6363 0.0000 -0.0002 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1320.35382420 Eh
Zero-point correction 0.126420 Eh
Thermal correction to Energy 0.136399 Eh
Thermal correction to Enthalpy 0.137343 Eh
Thermal correction to Gibbs Free Energy 0.090242 Eh
Sum of electronic and zero-point Energies -1320.227405 Eh
Sum of electronic and thermal Energies -1320.217426 Eh
Sum of electronic and thermal Enthalpies -1320.216481 Eh
Sum of electronic and thermal Free Energies -1320.263583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 9.4176 0.0010 9.4176

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5345 -75.6662 -78.6363 0.0000 -0.0002 -0.0014

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