GENERAL INFO

Title: 000029596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -652.255758759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6124 2.1120 -0.0159 2.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6217 -35.5831 -35.4925 4.7202 -0.0369 0.0116

JOB |

Energies

Energy Value Units
SCF Done: -652.255754524 Eh
Zero-point correction 0.074196 Eh
Thermal correction to Energy 0.080183 Eh
Thermal correction to Enthalpy 0.081127 Eh
Thermal correction to Gibbs Free Energy 0.043712 Eh
Sum of electronic and zero-point Energies -652.181558 Eh
Sum of electronic and thermal Energies -652.175572 Eh
Sum of electronic and thermal Enthalpies -652.174628 Eh
Sum of electronic and thermal Free Energies -652.212042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6392 2.1041 0.0037 2.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8380 -35.7277 -35.4924 5.9576 0.0031 -0.0056

Report data Creative Commons License
This HTML file Creative Commons License