GENERAL INFO

Title: 000255187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9ClO3
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: -1261.63700731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2124 -1.6939 -0.1420 4.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8656 -119.4309 -120.4495 12.3795 1.2288 -0.1674

JOB |

Energies

Energy Value Units
SCF Done: -1261.63700582 Eh
Zero-point correction 0.198063 Eh
Thermal correction to Energy 0.212908 Eh
Thermal correction to Enthalpy 0.213852 Eh
Thermal correction to Gibbs Free Energy 0.154867 Eh
Sum of electronic and zero-point Energies -1261.438943 Eh
Sum of electronic and thermal Energies -1261.424098 Eh
Sum of electronic and thermal Enthalpies -1261.423154 Eh
Sum of electronic and thermal Free Energies -1261.482138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1814 1.7758 -0.0010 4.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5694 -120.6339 -120.4097 12.7412 -0.0018 0.3289

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