GENERAL INFO

Title: 000066731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -914.140959394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2057 1.9427 -0.0001 2.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9246 -42.3762 -68.6104 -5.1334 0.0009 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -914.140951651 Eh
Zero-point correction 0.118732 Eh
Thermal correction to Energy 0.129017 Eh
Thermal correction to Enthalpy 0.129961 Eh
Thermal correction to Gibbs Free Energy 0.082427 Eh
Sum of electronic and zero-point Energies -914.022220 Eh
Sum of electronic and thermal Energies -914.011935 Eh
Sum of electronic and thermal Enthalpies -914.010990 Eh
Sum of electronic and thermal Free Energies -914.058524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1837 -1.1148 0.0001 4.3296

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9498 -44.2466 -68.6097 6.1305 -0.0009 0.0003

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