GENERAL INFO

Title: 000055157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -1509.66442182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4784 -2.5886 -1.1885 3.7757

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3956 -105.8032 -102.0701 -15.7457 -3.1033 1.9435

JOB |

Energies

Energy Value Units
SCF Done: -1509.66445493 Eh
Zero-point correction 0.149668 Eh
Thermal correction to Energy 0.163173 Eh
Thermal correction to Enthalpy 0.164117 Eh
Thermal correction to Gibbs Free Energy 0.108120 Eh
Sum of electronic and zero-point Energies -1509.514787 Eh
Sum of electronic and thermal Energies -1509.501282 Eh
Sum of electronic and thermal Enthalpies -1509.500338 Eh
Sum of electronic and thermal Free Energies -1509.556335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6464 2.4116 1.1982 3.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4409 -107.8825 -102.2419 15.6641 3.8048 0.9549

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