GENERAL INFO

Title: 000124645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 1 O 4
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: -1222.60093220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6015 4.4043 -0.2559 4.6934

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5060 -111.7031 -104.5848 -24.2219 0.5816 -0.3905

JOB |

Energies

Energy Value Units
SCF Done: -1222.60097281 Eh
Zero-point correction 0.182668 Eh
Thermal correction to Energy 0.198041 Eh
Thermal correction to Enthalpy 0.198985 Eh
Thermal correction to Gibbs Free Energy 0.138296 Eh
Sum of electronic and zero-point Energies -1222.418305 Eh
Sum of electronic and thermal Energies -1222.402932 Eh
Sum of electronic and thermal Enthalpies -1222.401988 Eh
Sum of electronic and thermal Free Energies -1222.462676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0215 -4.2354 0.0056 4.6931

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9015 -115.5485 -104.6206 -27.0597 0.1102 -0.0282

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