GENERAL INFO

Title: 000078808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 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: -726.188628672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9967 -0.1466 0.2665 3.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8859 -42.9354 -42.6856 1.7102 -0.9365 0.5734

JOB |

Energies

Energy Value Units
SCF Done: -726.188636870 Eh
Zero-point correction 0.054907 Eh
Thermal correction to Energy 0.061324 Eh
Thermal correction to Enthalpy 0.062268 Eh
Thermal correction to Gibbs Free Energy 0.023730 Eh
Sum of electronic and zero-point Energies -726.133730 Eh
Sum of electronic and thermal Energies -726.127313 Eh
Sum of electronic and thermal Enthalpies -726.126368 Eh
Sum of electronic and thermal Free Energies -726.164907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9606 -0.5540 0.0000 3.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1062 -43.8170 -42.2396 -1.4554 -0.0146 -0.0076

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