GENERAL INFO

Title: 000008509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 Cl 1 O 2
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: -1186.49591441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3412 -1.0077 -0.0020 1.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4679 -121.3299 -112.2253 -8.9337 0.0033 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -1186.49602025 Eh
Zero-point correction 0.193920 Eh
Thermal correction to Energy 0.208212 Eh
Thermal correction to Enthalpy 0.209156 Eh
Thermal correction to Gibbs Free Energy 0.152175 Eh
Sum of electronic and zero-point Energies -1186.302100 Eh
Sum of electronic and thermal Energies -1186.287809 Eh
Sum of electronic and thermal Enthalpies -1186.286864 Eh
Sum of electronic and thermal Free Energies -1186.343845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2298 1.0391 0.0020 1.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0350 -118.5358 -112.2266 13.1262 -0.0032 -0.0047

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