GENERAL INFO

Title: 000081626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 1 N 1 O 3
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: -1049.32948486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1645 1.6433 -1.0498 2.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1175 -74.4209 -84.8264 11.0476 7.4752 -1.7901

JOB |

Energies

Energy Value Units
SCF Done: -1049.32951077 Eh
Zero-point correction 0.150829 Eh
Thermal correction to Energy 0.163549 Eh
Thermal correction to Enthalpy 0.164493 Eh
Thermal correction to Gibbs Free Energy 0.111608 Eh
Sum of electronic and zero-point Energies -1049.178682 Eh
Sum of electronic and thermal Energies -1049.165962 Eh
Sum of electronic and thermal Enthalpies -1049.165017 Eh
Sum of electronic and thermal Free Energies -1049.217903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7730 -1.9370 1.2611 2.9130

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6811 -70.2964 -85.6083 -10.8166 -7.0814 -1.6549

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