GENERAL INFO

Title: 000083647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 1 N 1 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: -975.130810650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6218 1.1919 -0.0012 4.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1347 -76.4570 -85.4536 -14.7724 -0.0015 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -975.130825109 Eh
Zero-point correction 0.154559 Eh
Thermal correction to Energy 0.165410 Eh
Thermal correction to Enthalpy 0.166355 Eh
Thermal correction to Gibbs Free Energy 0.117483 Eh
Sum of electronic and zero-point Energies -974.976267 Eh
Sum of electronic and thermal Energies -974.965415 Eh
Sum of electronic and thermal Enthalpies -974.964470 Eh
Sum of electronic and thermal Free Energies -975.013342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6529 1.0649 0.0004 4.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9114 -75.5033 -85.4537 14.0664 -0.0018 0.0002

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