GENERAL INFO

Title: 000161467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 1 O 5
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: -1067.00807130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9047 3.3021 -1.5763 4.1251

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7671 -76.9980 -72.9284 -4.0321 -0.9168 4.2797

JOB |

Energies

Energy Value Units
SCF Done: -1067.00804921 Eh
Zero-point correction 0.106191 Eh
Thermal correction to Energy 0.118586 Eh
Thermal correction to Enthalpy 0.119530 Eh
Thermal correction to Gibbs Free Energy 0.064134 Eh
Sum of electronic and zero-point Energies -1066.901858 Eh
Sum of electronic and thermal Energies -1066.889463 Eh
Sum of electronic and thermal Enthalpies -1066.888519 Eh
Sum of electronic and thermal Free Energies -1066.943915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6658 2.9930 0.9756 4.1251

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2390 -77.7842 -70.2481 -2.2643 -3.5043 -1.4311

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