GENERAL INFO

Title: 000008425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8720
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: -1036.41086772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1320 -2.7630 0.1161 2.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8892 -83.6057 -94.4065 -13.2689 -0.8991 -7.1052

JOB |

Energies

Energy Value Units
SCF Done: -1036.41081655 Eh
Zero-point correction 0.199948 Eh
Thermal correction to Energy 0.213012 Eh
Thermal correction to Enthalpy 0.213956 Eh
Thermal correction to Gibbs Free Energy 0.157937 Eh
Sum of electronic and zero-point Energies -1036.210869 Eh
Sum of electronic and thermal Energies -1036.197805 Eh
Sum of electronic and thermal Enthalpies -1036.196860 Eh
Sum of electronic and thermal Free Energies -1036.252880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0870 2.7370 -0.4081 2.7687

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0999 -82.1440 -92.8406 11.8439 0.1737 -7.3770

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