GENERAL INFO

Title: 000091749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Cl 1 N 1 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: -1088.35451311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5520 2.3481 -1.2686 5.2767

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0780 -82.0451 -99.6601 -0.6828 -4.9145 5.0553

JOB |

Energies

Energy Value Units
SCF Done: -1088.35450151 Eh
Zero-point correction 0.163057 Eh
Thermal correction to Energy 0.176362 Eh
Thermal correction to Enthalpy 0.177306 Eh
Thermal correction to Gibbs Free Energy 0.121778 Eh
Sum of electronic and zero-point Energies -1088.191445 Eh
Sum of electronic and thermal Energies -1088.178139 Eh
Sum of electronic and thermal Enthalpies -1088.177195 Eh
Sum of electronic and thermal Free Energies -1088.232723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4115 -2.5365 1.3965 5.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5001 -81.9826 -100.0154 1.4516 3.9501 5.1399

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