GENERAL INFO

Title: 000251974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154627
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: -1089.33321256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5566 2.6396 0.0029 5.2659

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0228 -100.2249 -103.8105 10.2830 0.0229 0.0080

JOB |

Energies

Energy Value Units
SCF Done: -1089.33321204 Eh
Zero-point correction 0.173189 Eh
Thermal correction to Energy 0.185819 Eh
Thermal correction to Enthalpy 0.186763 Eh
Thermal correction to Gibbs Free Energy 0.134110 Eh
Sum of electronic and zero-point Energies -1089.160023 Eh
Sum of electronic and thermal Energies -1089.147393 Eh
Sum of electronic and thermal Enthalpies -1089.146449 Eh
Sum of electronic and thermal Free Energies -1089.199102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2872 -3.0581 0.0010 5.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4117 -98.7670 -103.8106 -13.2381 0.0052 -0.0010

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