GENERAL INFO

Title: 000170604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 Cl 1 O 2
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: -804.699674708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7618 -0.4147 0.2239 3.7912

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0589 -54.2333 -54.8723 -0.8874 1.2348 3.6262

JOB |

Energies

Energy Value Units
SCF Done: -804.699633836 Eh
Zero-point correction 0.110629 Eh
Thermal correction to Energy 0.119972 Eh
Thermal correction to Enthalpy 0.120917 Eh
Thermal correction to Gibbs Free Energy 0.074165 Eh
Sum of electronic and zero-point Energies -804.589005 Eh
Sum of electronic and thermal Energies -804.579662 Eh
Sum of electronic and thermal Enthalpies -804.578717 Eh
Sum of electronic and thermal Free Energies -804.625469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7881 -0.0252 0.1446 3.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0916 -55.5241 -53.8938 -1.9171 -0.7620 -3.6734

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