GENERAL INFO

Title: 000076206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47429
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: -804.693030738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1077 0.0162 -2.9005 3.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7233 -55.9932 -56.4146 -0.9504 5.0330 -1.9970

JOB |

Energies

Energy Value Units
SCF Done: -804.693039150 Eh
Zero-point correction 0.111358 Eh
Thermal correction to Energy 0.119668 Eh
Thermal correction to Enthalpy 0.120612 Eh
Thermal correction to Gibbs Free Energy 0.076696 Eh
Sum of electronic and zero-point Energies -804.581681 Eh
Sum of electronic and thermal Energies -804.573372 Eh
Sum of electronic and thermal Enthalpies -804.572427 Eh
Sum of electronic and thermal Free Energies -804.616343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6138 -1.6887 -1.7810 3.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1984 -50.3161 -58.3006 -3.2069 -1.4590 0.2233

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