GENERAL INFO

Title: 000078766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 1 N 2 O 2
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: -1105.63733109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4060 -1.8101 -0.7662 6.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4976 -97.7651 -94.2629 3.0713 1.7436 0.5072

JOB |

Energies

Energy Value Units
SCF Done: -1105.63731386 Eh
Zero-point correction 0.177927 Eh
Thermal correction to Energy 0.190753 Eh
Thermal correction to Enthalpy 0.191697 Eh
Thermal correction to Gibbs Free Energy 0.136592 Eh
Sum of electronic and zero-point Energies -1105.459387 Eh
Sum of electronic and thermal Energies -1105.446561 Eh
Sum of electronic and thermal Enthalpies -1105.445616 Eh
Sum of electronic and thermal Free Energies -1105.500722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4840 1.4317 0.8999 6.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6096 -98.0150 -94.2500 -3.9907 -1.9783 0.4240

Report data Creative Commons License
This HTML file Creative Commons License