GENERAL INFO

Title: 000095696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1033.28380715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9015 1.8470 0.0720 2.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8393 -80.8873 -84.0610 -12.5384 -0.5102 -0.0967

JOB |

Energies

Energy Value Units
SCF Done: -1033.28379214 Eh
Zero-point correction 0.161052 Eh
Thermal correction to Energy 0.174008 Eh
Thermal correction to Enthalpy 0.174952 Eh
Thermal correction to Gibbs Free Energy 0.119692 Eh
Sum of electronic and zero-point Energies -1033.122740 Eh
Sum of electronic and thermal Energies -1033.109784 Eh
Sum of electronic and thermal Enthalpies -1033.108840 Eh
Sum of electronic and thermal Free Energies -1033.164100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8682 -1.8821 -0.0018 2.6519

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1505 -80.6628 -84.0449 13.0674 0.0062 -0.0236

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