GENERAL INFO

Title: 000141509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 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: -611.765372102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2770 -1.3798 0.0018 1.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0550 -26.3844 -30.5595 0.4003 0.0011 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -611.765383982 Eh
Zero-point correction 0.023021 Eh
Thermal correction to Energy 0.027265 Eh
Thermal correction to Enthalpy 0.028209 Eh
Thermal correction to Gibbs Free Energy -0.004249 Eh
Sum of electronic and zero-point Energies -611.742363 Eh
Sum of electronic and thermal Energies -611.738119 Eh
Sum of electronic and thermal Enthalpies -611.737175 Eh
Sum of electronic and thermal Free Energies -611.769633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1642 1.3977 0.0012 1.4073

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1139 -26.2927 -30.5595 1.6347 -0.0006 0.0025

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