GENERAL INFO

Title: 000267877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164840
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: -1089.27238721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3883 -1.6424 -0.0001 2.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4659 -80.4698 -103.9617 -6.4157 0.0004 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1089.27237890 Eh
Zero-point correction 0.172460 Eh
Thermal correction to Energy 0.184774 Eh
Thermal correction to Enthalpy 0.185718 Eh
Thermal correction to Gibbs Free Energy 0.133692 Eh
Sum of electronic and zero-point Energies -1089.099919 Eh
Sum of electronic and thermal Energies -1089.087605 Eh
Sum of electronic and thermal Enthalpies -1089.086661 Eh
Sum of electronic and thermal Free Energies -1089.138687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6670 -1.3587 0.0001 2.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6070 -77.9515 -103.9607 3.8761 0.0006 0.0005

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