GENERAL INFO

Title: 000081459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1358.43046273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8847 2.4185 0.0069 3.0662

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7047 -84.7822 -85.8129 -8.2225 -0.0282 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1358.43042447 Eh
Zero-point correction 0.132831 Eh
Thermal correction to Energy 0.143781 Eh
Thermal correction to Enthalpy 0.144726 Eh
Thermal correction to Gibbs Free Energy 0.094777 Eh
Sum of electronic and zero-point Energies -1358.297594 Eh
Sum of electronic and thermal Energies -1358.286643 Eh
Sum of electronic and thermal Enthalpies -1358.285699 Eh
Sum of electronic and thermal Free Energies -1358.335648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1028 2.2311 0.0086 3.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0030 -87.2560 -85.8119 -7.9693 -0.0365 -0.0037

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