GENERAL INFO

Title: 000248610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8ClNO
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: -1089.33194448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6323 3.6858 -0.0145 6.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5350 -96.2204 -103.7970 -3.3756 -0.0959 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -1089.33194311 Eh
Zero-point correction 0.173164 Eh
Thermal correction to Energy 0.185804 Eh
Thermal correction to Enthalpy 0.186749 Eh
Thermal correction to Gibbs Free Energy 0.134108 Eh
Sum of electronic and zero-point Energies -1089.158780 Eh
Sum of electronic and thermal Energies -1089.146139 Eh
Sum of electronic and thermal Enthalpies -1089.145195 Eh
Sum of electronic and thermal Free Energies -1089.197835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6726 -3.6234 0.0172 6.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5287 -95.9600 -103.7969 2.1447 0.1092 0.0031

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