GENERAL INFO

Title: 000241751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7ClO2
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: -804.702776951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1095 -0.5020 2.0359 2.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6400 -52.6380 -56.3952 -4.4447 -2.2055 1.8480

JOB |

Energies

Energy Value Units
SCF Done: -804.702792689 Eh
Zero-point correction 0.110936 Eh
Thermal correction to Energy 0.120387 Eh
Thermal correction to Enthalpy 0.121331 Eh
Thermal correction to Gibbs Free Energy 0.074308 Eh
Sum of electronic and zero-point Energies -804.591857 Eh
Sum of electronic and thermal Energies -804.582406 Eh
Sum of electronic and thermal Enthalpies -804.581462 Eh
Sum of electronic and thermal Free Energies -804.628485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6034 1.5266 -0.8519 2.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3336 -52.9299 -54.1422 2.0071 3.5428 2.9947

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