GENERAL INFO

Title: 000016183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -1319.16954037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6271 0.0098 -3.9029 4.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0089 -79.2880 -78.0036 0.1227 -10.5736 -0.0564

JOB |

Energies

Energy Value Units
SCF Done: -1319.16954483 Eh
Zero-point correction 0.105413 Eh
Thermal correction to Energy 0.115781 Eh
Thermal correction to Enthalpy 0.116725 Eh
Thermal correction to Gibbs Free Energy 0.067904 Eh
Sum of electronic and zero-point Energies -1319.064132 Eh
Sum of electronic and thermal Energies -1319.053764 Eh
Sum of electronic and thermal Enthalpies -1319.052820 Eh
Sum of electronic and thermal Free Energies -1319.101641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0180 2.5310 3.9659 4.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2886 -64.8570 -78.8370 0.0618 -0.0143 -9.8686

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