GENERAL INFO

Title: 000137067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -653.459947185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1706 1.7384 -1.7060 2.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7408 -42.5688 -37.6958 3.1940 0.2730 -0.2570

JOB |

Energies

Energy Value Units
SCF Done: -653.459938432 Eh
Zero-point correction 0.096840 Eh
Thermal correction to Energy 0.103475 Eh
Thermal correction to Enthalpy 0.104419 Eh
Thermal correction to Gibbs Free Energy 0.066402 Eh
Sum of electronic and zero-point Energies -653.363098 Eh
Sum of electronic and thermal Energies -653.356464 Eh
Sum of electronic and thermal Enthalpies -653.355520 Eh
Sum of electronic and thermal Free Energies -653.393536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8186 1.2785 1.5361 2.7021

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3251 -38.4109 -37.7138 -4.8939 0.9767 0.9440

Report data Creative Commons License
This HTML file Creative Commons License