GENERAL INFO

Title: 000205608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClO4
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: -1222.58471745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0644 -2.9525 1.7685 3.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8879 -104.6643 -114.9055 -2.0568 12.3343 3.1737

JOB |

Energies

Energy Value Units
SCF Done: -1222.58480012 Eh
Zero-point correction 0.183342 Eh
Thermal correction to Energy 0.198704 Eh
Thermal correction to Enthalpy 0.199649 Eh
Thermal correction to Gibbs Free Energy 0.138896 Eh
Sum of electronic and zero-point Energies -1222.401458 Eh
Sum of electronic and thermal Energies -1222.386096 Eh
Sum of electronic and thermal Enthalpies -1222.385152 Eh
Sum of electronic and thermal Free Energies -1222.445904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1747 -3.2376 1.1558 3.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4528 -114.8426 -107.4007 7.1615 3.1840 -4.1559

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