GENERAL INFO

Title: 000147999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -951.849400612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8290 0.2994 0.0000 1.8534

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1402 -66.0760 -77.9175 8.0881 0.0014 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -951.849393824 Eh
Zero-point correction 0.113605 Eh
Thermal correction to Energy 0.123086 Eh
Thermal correction to Enthalpy 0.124030 Eh
Thermal correction to Gibbs Free Energy 0.078224 Eh
Sum of electronic and zero-point Energies -951.735788 Eh
Sum of electronic and thermal Energies -951.726308 Eh
Sum of electronic and thermal Enthalpies -951.725364 Eh
Sum of electronic and thermal Free Energies -951.771170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7592 0.5844 0.0000 1.8537

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2550 -63.9096 -77.9177 4.5904 0.0012 0.0024

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