GENERAL INFO

Title: 000084534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -1030.40166601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7047 -0.4466 1.5752 2.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6560 -95.4752 -90.8058 -1.1726 -0.9747 6.4365

JOB |

Energies

Energy Value Units
SCF Done: -1030.40168622 Eh
Zero-point correction 0.169006 Eh
Thermal correction to Energy 0.181531 Eh
Thermal correction to Enthalpy 0.182475 Eh
Thermal correction to Gibbs Free Energy 0.129289 Eh
Sum of electronic and zero-point Energies -1030.232681 Eh
Sum of electronic and thermal Energies -1030.220155 Eh
Sum of electronic and thermal Enthalpies -1030.219211 Eh
Sum of electronic and thermal Free Energies -1030.272397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7129 0.2686 -1.6061 2.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8845 -93.4192 -92.3867 2.1046 0.6749 7.1947

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