GENERAL INFO

Title: 000034690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -735.333734490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2962 2.1853 1.3207 2.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4001 -62.9075 -57.9438 2.9216 2.0284 -1.0535

JOB |

Energies

Energy Value Units
SCF Done: -735.333760066 Eh
Zero-point correction 0.204756 Eh
Thermal correction to Energy 0.215638 Eh
Thermal correction to Enthalpy 0.216583 Eh
Thermal correction to Gibbs Free Energy 0.167573 Eh
Sum of electronic and zero-point Energies -735.129004 Eh
Sum of electronic and thermal Energies -735.118122 Eh
Sum of electronic and thermal Enthalpies -735.117177 Eh
Sum of electronic and thermal Free Energies -735.166187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4470 -2.3288 0.9917 2.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6950 -61.7821 -57.5619 2.9733 -1.4099 -0.1845

Report data Creative Commons License
This HTML file Creative Commons License