GENERAL INFO

Title: 000018485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1548.68326249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3781 2.1465 0.0003 4.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2667 -103.8029 -115.2363 -4.1859 0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1548.68326555 Eh
Zero-point correction 0.163108 Eh
Thermal correction to Energy 0.176482 Eh
Thermal correction to Enthalpy 0.177426 Eh
Thermal correction to Gibbs Free Energy 0.121334 Eh
Sum of electronic and zero-point Energies -1548.520158 Eh
Sum of electronic and thermal Energies -1548.506784 Eh
Sum of electronic and thermal Enthalpies -1548.505840 Eh
Sum of electronic and thermal Free Energies -1548.561931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4580 -2.0155 0.0003 4.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7193 -103.1832 -115.2363 -2.4403 -0.0008 -0.0002

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