GENERAL INFO

Title: 000123235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -612.628152558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2530 -0.0028 -0.0046 0.2530

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.9299 -35.8652 -35.8652 -0.0091 -0.0126 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -612.628145706 Eh
Zero-point correction 0.028019 Eh
Thermal correction to Energy 0.033415 Eh
Thermal correction to Enthalpy 0.034359 Eh
Thermal correction to Gibbs Free Energy 0.004124 Eh
Sum of electronic and zero-point Energies -612.600127 Eh
Sum of electronic and thermal Energies -612.594731 Eh
Sum of electronic and thermal Enthalpies -612.593787 Eh
Sum of electronic and thermal Free Energies -612.624022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2008 0.0649 0.1392 0.2529

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1236 -34.9401 -32.2536 2.6761 5.2877 1.8279

Report data Creative Commons License
This HTML file Creative Commons License