GENERAL INFO

Title: 000278739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175780
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: -1089.35164360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8079 -1.3167 0.0020 2.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7873 -105.0461 -103.5969 -9.5759 0.0558 0.0144

JOB |

Energies

Energy Value Units
SCF Done: -1089.35168918 Eh
Zero-point correction 0.174786 Eh
Thermal correction to Energy 0.186676 Eh
Thermal correction to Enthalpy 0.187620 Eh
Thermal correction to Gibbs Free Energy 0.135726 Eh
Sum of electronic and zero-point Energies -1089.176903 Eh
Sum of electronic and thermal Energies -1089.165014 Eh
Sum of electronic and thermal Enthalpies -1089.164069 Eh
Sum of electronic and thermal Free Energies -1089.215963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5105 -1.6494 0.0009 2.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7536 -108.5529 -103.5986 3.9011 -0.0074 -0.0181

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