GENERAL INFO

Title: 000084888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1050.31722593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2159 -1.0497 0.5780 3.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9410 -98.2531 -87.7218 10.9186 -2.0303 -6.9622

JOB |

Energies

Energy Value Units
SCF Done: -1050.31726031 Eh
Zero-point correction 0.159114 Eh
Thermal correction to Energy 0.171061 Eh
Thermal correction to Enthalpy 0.172005 Eh
Thermal correction to Gibbs Free Energy 0.119441 Eh
Sum of electronic and zero-point Energies -1050.158146 Eh
Sum of electronic and thermal Energies -1050.146199 Eh
Sum of electronic and thermal Enthalpies -1050.145255 Eh
Sum of electronic and thermal Free Energies -1050.197819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3407 0.7150 0.3258 3.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9307 -93.6970 -89.1137 12.5633 0.3044 8.5856

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