GENERAL INFO

Title: 000068975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 Cl 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -536.575276429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5607 0.0063 0.0000 0.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.2877 -24.8965 -24.8966 -0.0016 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -536.575276389 Eh
Zero-point correction 0.017718 Eh
Thermal correction to Energy 0.021387 Eh
Thermal correction to Enthalpy 0.022331 Eh
Thermal correction to Gibbs Free Energy -0.003580 Eh
Sum of electronic and zero-point Energies -536.557559 Eh
Sum of electronic and thermal Energies -536.553889 Eh
Sum of electronic and thermal Enthalpies -536.552945 Eh
Sum of electronic and thermal Free Energies -536.578857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0137 0.5606 0.0000 0.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.8953 -17.7410 -24.8966 0.0954 0.0000 0.0000

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