GENERAL INFO

Title: 000138224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72306
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: -735.337536679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3926 -2.4326 -1.0144 2.6647

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0003 -61.6075 -58.5605 3.9621 2.0296 -1.2590

JOB |

Energies

Energy Value Units
SCF Done: -735.337554285 Eh
Zero-point correction 0.203823 Eh
Thermal correction to Energy 0.214832 Eh
Thermal correction to Enthalpy 0.215776 Eh
Thermal correction to Gibbs Free Energy 0.167215 Eh
Sum of electronic and zero-point Energies -735.133731 Eh
Sum of electronic and thermal Energies -735.122722 Eh
Sum of electronic and thermal Enthalpies -735.121778 Eh
Sum of electronic and thermal Free Energies -735.170339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5967 -2.5907 0.1829 2.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4877 -60.4030 -58.0909 -3.9874 0.6141 -0.0719

Report data Creative Commons License
This HTML file Creative Commons License