GENERAL INFO

Title: 000278734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175788
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: -1089.34890542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9659 -3.7014 0.0005 5.4248

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9300 -92.4267 -103.6012 -14.5916 0.0005 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1089.34887289 Eh
Zero-point correction 0.174481 Eh
Thermal correction to Energy 0.186385 Eh
Thermal correction to Enthalpy 0.187330 Eh
Thermal correction to Gibbs Free Energy 0.135749 Eh
Sum of electronic and zero-point Energies -1089.174392 Eh
Sum of electronic and thermal Energies -1089.162487 Eh
Sum of electronic and thermal Enthalpies -1089.161543 Eh
Sum of electronic and thermal Free Energies -1089.213124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2780 3.3353 0.0005 5.4245

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7179 -89.2132 -103.6010 -13.0008 0.0000 0.0004

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