GENERAL INFO

Title: 000094558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Cl 1 O 1
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: -690.293146071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4327 -2.5825 -0.0009 5.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2033 -40.0909 -42.7962 -0.0706 -0.0019 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -690.293141556 Eh
Zero-point correction 0.078357 Eh
Thermal correction to Energy 0.085339 Eh
Thermal correction to Enthalpy 0.086283 Eh
Thermal correction to Gibbs Free Energy 0.046574 Eh
Sum of electronic and zero-point Energies -690.214785 Eh
Sum of electronic and thermal Energies -690.207802 Eh
Sum of electronic and thermal Enthalpies -690.206858 Eh
Sum of electronic and thermal Free Energies -690.246568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4792 -2.5008 -0.0009 5.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6543 -38.6254 -42.7962 1.2277 -0.0022 0.0004

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