GENERAL INFO

Title: 000008401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 1 O 1
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: -1036.40525517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9384 0.0786 1.1229 4.0961

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4682 -91.9313 -90.0948 4.4987 -0.3739 -1.0432

JOB |

Energies

Energy Value Units
SCF Done: -1036.40523671 Eh
Zero-point correction 0.200059 Eh
Thermal correction to Energy 0.213097 Eh
Thermal correction to Enthalpy 0.214041 Eh
Thermal correction to Gibbs Free Energy 0.158144 Eh
Sum of electronic and zero-point Energies -1036.205177 Eh
Sum of electronic and thermal Energies -1036.192140 Eh
Sum of electronic and thermal Enthalpies -1036.191196 Eh
Sum of electronic and thermal Free Energies -1036.247093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0231 -0.0236 -0.7733 4.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6318 -91.5913 -89.9217 -3.7347 -2.3723 0.3672

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