GENERAL INFO

Title: 000075720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -573.758612682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0207 2.1534 -0.0002 2.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.2898 -22.0858 -23.4793 -1.2026 0.0019 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -573.758611905 Eh
Zero-point correction 0.018200 Eh
Thermal correction to Energy 0.021538 Eh
Thermal correction to Enthalpy 0.022482 Eh
Thermal correction to Gibbs Free Energy -0.007176 Eh
Sum of electronic and zero-point Energies -573.740412 Eh
Sum of electronic and thermal Energies -573.737074 Eh
Sum of electronic and thermal Enthalpies -573.736130 Eh
Sum of electronic and thermal Free Energies -573.765788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1056 2.1510 0.0001 2.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.0409 -22.1846 -23.4793 -2.4192 0.0001 0.0004

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