GENERAL INFO

Title: 000163020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 1 O 3
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: -1224.75583415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2648 -4.0113 4.0174 5.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9160 -103.7719 -117.1892 -3.8195 18.6198 9.3038

JOB |

Energies

Energy Value Units
SCF Done: -1224.75588590 Eh
Zero-point correction 0.214829 Eh
Thermal correction to Energy 0.230055 Eh
Thermal correction to Enthalpy 0.230999 Eh
Thermal correction to Gibbs Free Energy 0.169460 Eh
Sum of electronic and zero-point Energies -1224.541056 Eh
Sum of electronic and thermal Energies -1224.525831 Eh
Sum of electronic and thermal Enthalpies -1224.524887 Eh
Sum of electronic and thermal Free Energies -1224.586426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0341 3.8347 4.1949 5.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7390 -102.6518 -117.9568 -5.4801 -19.3511 -9.5805

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