GENERAL INFO

Title: 000080229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -1510.88330127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9660 -1.0982 0.3801 7.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2951 -99.1309 -104.0481 -4.0614 0.3056 -0.5932

JOB |

Energies

Energy Value Units
SCF Done: -1510.88328413 Eh
Zero-point correction 0.171077 Eh
Thermal correction to Energy 0.185486 Eh
Thermal correction to Enthalpy 0.186430 Eh
Thermal correction to Gibbs Free Energy 0.127085 Eh
Sum of electronic and zero-point Energies -1510.712207 Eh
Sum of electronic and thermal Energies -1510.697798 Eh
Sum of electronic and thermal Enthalpies -1510.696854 Eh
Sum of electronic and thermal Free Energies -1510.756199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9262 1.3750 -0.1073 7.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9044 -99.6665 -104.0828 3.8568 -0.5297 -0.4498

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