GENERAL INFO

Title: 000066772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 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: -838.203367780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2122 3.7958 0.0009 3.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7857 -52.6143 -49.5713 -1.4633 -0.0002 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -838.203367841 Eh
Zero-point correction 0.043451 Eh
Thermal correction to Energy 0.050062 Eh
Thermal correction to Enthalpy 0.051007 Eh
Thermal correction to Gibbs Free Energy 0.011823 Eh
Sum of electronic and zero-point Energies -838.159917 Eh
Sum of electronic and thermal Energies -838.153305 Eh
Sum of electronic and thermal Enthalpies -838.152361 Eh
Sum of electronic and thermal Free Energies -838.191545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0776 -3.4000 0.0009 3.9845

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1857 -54.4113 -49.5713 -1.7234 -0.0004 0.0008

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