GENERAL INFO

Title: 000038413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -879.855971801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5620 -1.9627 -0.0095 2.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1057 -63.7130 -56.5199 14.6708 -0.0593 0.0167

JOB |

Energies

Energy Value Units
SCF Done: -879.855978062 Eh
Zero-point correction 0.113906 Eh
Thermal correction to Energy 0.122122 Eh
Thermal correction to Enthalpy 0.123066 Eh
Thermal correction to Gibbs Free Energy 0.078953 Eh
Sum of electronic and zero-point Energies -879.742072 Eh
Sum of electronic and thermal Energies -879.733856 Eh
Sum of electronic and thermal Enthalpies -879.732912 Eh
Sum of electronic and thermal Free Energies -879.777025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5172 1.9975 0.0153 2.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0192 -64.3598 -56.5199 -13.7670 0.0223 -0.0008

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