GENERAL INFO

Title: 000043050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: -1147.43551342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8715 4.0931 0.8387 4.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2247 -110.7774 -99.8148 -0.9614 -0.6014 -2.2023

JOB |

Energies

Energy Value Units
SCF Done: -1147.43557576 Eh
Zero-point correction 0.179297 Eh
Thermal correction to Energy 0.193688 Eh
Thermal correction to Enthalpy 0.194632 Eh
Thermal correction to Gibbs Free Energy 0.136521 Eh
Sum of electronic and zero-point Energies -1147.256278 Eh
Sum of electronic and thermal Energies -1147.241888 Eh
Sum of electronic and thermal Enthalpies -1147.240944 Eh
Sum of electronic and thermal Free Energies -1147.299055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9725 -4.1550 0.0754 4.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7678 -109.1090 -99.3910 0.5609 -0.0909 -0.1361

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