GENERAL INFO

Title: 000183609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1163.46255098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8202 -0.5757 2.2047 3.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3625 -105.1062 -98.8075 2.7744 -10.6587 8.5851

JOB |

Energies

Energy Value Units
SCF Done: -1163.46254431 Eh
Zero-point correction 0.167385 Eh
Thermal correction to Energy 0.181002 Eh
Thermal correction to Enthalpy 0.181946 Eh
Thermal correction to Gibbs Free Energy 0.125516 Eh
Sum of electronic and zero-point Energies -1163.295159 Eh
Sum of electronic and thermal Energies -1163.281543 Eh
Sum of electronic and thermal Enthalpies -1163.280599 Eh
Sum of electronic and thermal Free Energies -1163.337028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8454 0.4482 -2.2017 3.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1657 -104.7105 -99.3981 -2.4220 11.2728 8.9536

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