GENERAL INFO

Title: 000270672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172658
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: -1089.36066985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5003 -3.0928 0.0002 5.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4891 -96.0684 -103.4999 -8.1246 0.0008 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1089.36066617 Eh
Zero-point correction 0.174650 Eh
Thermal correction to Energy 0.186534 Eh
Thermal correction to Enthalpy 0.187479 Eh
Thermal correction to Gibbs Free Energy 0.136151 Eh
Sum of electronic and zero-point Energies -1089.186016 Eh
Sum of electronic and thermal Energies -1089.174132 Eh
Sum of electronic and thermal Enthalpies -1089.173188 Eh
Sum of electronic and thermal Free Energies -1089.224515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3790 -3.2625 0.0002 5.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4285 -96.7551 -103.4999 -6.8041 0.0007 -0.0004

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