GENERAL INFO

Title: 000019860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -954.798132484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2227 -4.6451 -0.0004 4.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3626 -65.4923 -71.7792 4.2720 0.0005 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -954.798154706 Eh
Zero-point correction 0.106333 Eh
Thermal correction to Energy 0.116098 Eh
Thermal correction to Enthalpy 0.117042 Eh
Thermal correction to Gibbs Free Energy 0.070549 Eh
Sum of electronic and zero-point Energies -954.691822 Eh
Sum of electronic and thermal Energies -954.682057 Eh
Sum of electronic and thermal Enthalpies -954.681112 Eh
Sum of electronic and thermal Free Energies -954.727606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4562 4.6282 0.0004 4.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3568 -62.8334 -71.7791 -2.8193 -0.0002 0.0015

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