GENERAL INFO

Title: 000046396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -953.109729301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1710 -0.4071 0.0061 0.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3143 -66.3872 -79.2301 -3.5748 0.0045 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -953.109746182 Eh
Zero-point correction 0.136788 Eh
Thermal correction to Energy 0.147118 Eh
Thermal correction to Enthalpy 0.148062 Eh
Thermal correction to Gibbs Free Energy 0.100657 Eh
Sum of electronic and zero-point Energies -952.972958 Eh
Sum of electronic and thermal Energies -952.962628 Eh
Sum of electronic and thermal Enthalpies -952.961684 Eh
Sum of electronic and thermal Free Energies -953.009089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1456 -0.4166 0.0059 0.4414

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5645 -66.1275 -79.2303 -2.4800 0.0087 0.0017

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