GENERAL INFO

Title: 000277049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174315
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: -1261.63326694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9147 3.6946 -1.4331 4.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2643 -100.6229 -120.8046 -8.5124 -8.2066 3.3995

JOB |

Energies

Energy Value Units
SCF Done: -1261.63325307 Eh
Zero-point correction 0.197141 Eh
Thermal correction to Energy 0.213214 Eh
Thermal correction to Enthalpy 0.214158 Eh
Thermal correction to Gibbs Free Energy 0.152167 Eh
Sum of electronic and zero-point Energies -1261.436112 Eh
Sum of electronic and thermal Energies -1261.420039 Eh
Sum of electronic and thermal Enthalpies -1261.419095 Eh
Sum of electronic and thermal Free Energies -1261.481086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5736 3.5423 1.9139 4.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5772 -97.1272 -120.5123 6.7799 -7.2185 -1.6595

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