GENERAL INFO

Title: 000028698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22873
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: -1358.41763485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2863 -1.5436 -2.7013 3.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5378 -85.9155 -87.2670 -3.6167 -9.7631 -0.6705

JOB |

Energies

Energy Value Units
SCF Done: -1358.41761498 Eh
Zero-point correction 0.132242 Eh
Thermal correction to Energy 0.143355 Eh
Thermal correction to Enthalpy 0.144300 Eh
Thermal correction to Gibbs Free Energy 0.094023 Eh
Sum of electronic and zero-point Energies -1358.285373 Eh
Sum of electronic and thermal Energies -1358.274260 Eh
Sum of electronic and thermal Enthalpies -1358.273315 Eh
Sum of electronic and thermal Free Energies -1358.323592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9493 -1.2509 -2.4429 3.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7527 -77.9020 -88.4983 -10.9386 -7.6678 2.4015

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