GENERAL INFO

Title: 000237249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClO3
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: -1185.50852640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4757 1.8416 -0.8476 2.5075

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5705 -99.1667 -105.5715 0.6096 11.3312 0.9896

JOB |

Energies

Energy Value Units
SCF Done: -1185.50848649 Eh
Zero-point correction 0.185130 Eh
Thermal correction to Energy 0.199728 Eh
Thermal correction to Enthalpy 0.200673 Eh
Thermal correction to Gibbs Free Energy 0.140325 Eh
Sum of electronic and zero-point Energies -1185.323356 Eh
Sum of electronic and thermal Energies -1185.308758 Eh
Sum of electronic and thermal Enthalpies -1185.307814 Eh
Sum of electronic and thermal Free Energies -1185.368162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3154 1.3930 -1.6178 2.5076

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4901 -98.1308 -103.8229 7.4485 9.3706 -0.4911

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