GENERAL INFO

Title: 000216922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7ClN2O3
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: -1141.40938832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1021 -1.2955 0.4967 1.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0564 -98.9730 -95.1508 -2.8989 -0.4806 1.7597

JOB |

Energies

Energy Value Units
SCF Done: -1141.40939105 Eh
Zero-point correction 0.150051 Eh
Thermal correction to Energy 0.163316 Eh
Thermal correction to Enthalpy 0.164260 Eh
Thermal correction to Gibbs Free Energy 0.107343 Eh
Sum of electronic and zero-point Energies -1141.259340 Eh
Sum of electronic and thermal Energies -1141.246075 Eh
Sum of electronic and thermal Enthalpies -1141.245131 Eh
Sum of electronic and thermal Free Energies -1141.302048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0379 1.3908 0.0060 1.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7469 -99.4046 -94.5475 -0.0753 0.0009 -0.0229

Report data Creative Commons License
This HTML file Creative Commons License