GENERAL INFO

Title: 000233737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClO
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: -1035.23515495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7440 0.0812 2.0043 2.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6543 -86.7143 -98.8006 8.0467 -9.7525 3.9703

JOB |

Energies

Energy Value Units
SCF Done: -1035.23518368 Eh
Zero-point correction 0.179806 Eh
Thermal correction to Energy 0.191299 Eh
Thermal correction to Enthalpy 0.192243 Eh
Thermal correction to Gibbs Free Energy 0.140895 Eh
Sum of electronic and zero-point Energies -1035.055378 Eh
Sum of electronic and thermal Energies -1035.043885 Eh
Sum of electronic and thermal Enthalpies -1035.042940 Eh
Sum of electronic and thermal Free Energies -1035.094289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8200 -0.1335 1.9330 2.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2947 -85.6913 -97.3042 8.2008 8.9640 -3.1969

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