GENERAL INFO

Title: 000283006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17Cl
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: -850.711664847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.6546 2.4223 2.5092

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7778 -75.4115 -78.0597 -0.0005 0.0003 2.5925

JOB |

Energies

Energy Value Units
SCF Done: -850.711767800 Eh
Zero-point correction 0.249673 Eh
Thermal correction to Energy 0.259938 Eh
Thermal correction to Enthalpy 0.260882 Eh
Thermal correction to Gibbs Free Energy 0.214787 Eh
Sum of electronic and zero-point Energies -850.462095 Eh
Sum of electronic and thermal Energies -850.451830 Eh
Sum of electronic and thermal Enthalpies -850.450886 Eh
Sum of electronic and thermal Free Energies -850.496981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 1.2562 -2.1722 2.5093

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7761 -76.5560 -76.0144 0.0005 -0.0001 2.4657

Report data Creative Commons License
This HTML file Creative Commons License