GENERAL INFO

Title: 000027361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18569
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: -1088.34192138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2100 -0.4371 -2.0984 2.1537

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4285 -96.3181 -89.4757 -7.8529 0.3151 -4.9278

JOB |

Energies

Energy Value Units
SCF Done: -1088.34193015 Eh
Zero-point correction 0.164756 Eh
Thermal correction to Energy 0.176266 Eh
Thermal correction to Enthalpy 0.177210 Eh
Thermal correction to Gibbs Free Energy 0.126314 Eh
Sum of electronic and zero-point Energies -1088.177174 Eh
Sum of electronic and thermal Energies -1088.165664 Eh
Sum of electronic and thermal Enthalpies -1088.164720 Eh
Sum of electronic and thermal Free Energies -1088.215616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2507 -0.3387 2.1123 2.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9156 -96.1418 -89.8655 8.0999 1.2936 5.0798

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