GENERAL INFO

Title: 000118419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93093
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: -735.328436787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8259 0.1452 0.6026 2.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5826 -58.6557 -58.2639 -0.6238 -2.5697 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -735.328415788 Eh
Zero-point correction 0.204933 Eh
Thermal correction to Energy 0.215851 Eh
Thermal correction to Enthalpy 0.216795 Eh
Thermal correction to Gibbs Free Energy 0.167137 Eh
Sum of electronic and zero-point Energies -735.123483 Eh
Sum of electronic and thermal Energies -735.112565 Eh
Sum of electronic and thermal Enthalpies -735.111621 Eh
Sum of electronic and thermal Free Energies -735.161278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8375 0.0839 -0.5573 2.8929

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8810 -58.6416 -58.1946 0.2354 -2.0676 -0.0244

Report data Creative Commons License
This HTML file Creative Commons License