GENERAL INFO

Title: 000269081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163895
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: -1089.36075723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0037 -3.2301 0.0059 3.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6989 -94.3082 -103.5082 -11.4865 0.0060 0.0201

JOB |

Energies

Energy Value Units
SCF Done: -1089.36075731 Eh
Zero-point correction 0.174722 Eh
Thermal correction to Energy 0.186614 Eh
Thermal correction to Enthalpy 0.187558 Eh
Thermal correction to Gibbs Free Energy 0.136207 Eh
Sum of electronic and zero-point Energies -1089.186035 Eh
Sum of electronic and thermal Energies -1089.174143 Eh
Sum of electronic and thermal Enthalpies -1089.173199 Eh
Sum of electronic and thermal Free Energies -1089.224550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 -3.2301 0.0058 3.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7490 -94.1064 -103.5082 -12.7975 0.0085 0.0195

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