GENERAL INFO

Title: 000194530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 1 N 7 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: -1149.83575300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5509 6.5415 -0.1526 6.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4356 -95.7311 -95.9005 6.9260 -0.6600 -0.0228

JOB |

Energies

Energy Value Units
SCF Done: -1149.83573331 Eh
Zero-point correction 0.140628 Eh
Thermal correction to Energy 0.153812 Eh
Thermal correction to Enthalpy 0.154756 Eh
Thermal correction to Gibbs Free Energy 0.100757 Eh
Sum of electronic and zero-point Energies -1149.695105 Eh
Sum of electronic and thermal Energies -1149.681921 Eh
Sum of electronic and thermal Enthalpies -1149.680977 Eh
Sum of electronic and thermal Free Energies -1149.734976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2490 6.5619 0.0052 6.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1950 -95.0585 -95.9076 3.8640 0.0364 0.0114

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