GENERAL INFO

Title: 000249387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153374
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: -1089.33433065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5992 1.6877 -0.0006 2.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9059 -99.5445 -103.8090 14.5910 0.0004 0.0075

JOB |

Energies

Energy Value Units
SCF Done: -1089.33431509 Eh
Zero-point correction 0.173541 Eh
Thermal correction to Energy 0.186057 Eh
Thermal correction to Enthalpy 0.187001 Eh
Thermal correction to Gibbs Free Energy 0.134669 Eh
Sum of electronic and zero-point Energies -1089.160774 Eh
Sum of electronic and thermal Energies -1089.148258 Eh
Sum of electronic and thermal Enthalpies -1089.147314 Eh
Sum of electronic and thermal Free Energies -1089.199646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7632 -1.5168 -0.0006 2.3258

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5033 -96.6636 -103.8088 17.6717 0.0002 -0.0072

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