GENERAL INFO

Title: 000287686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26Cl2
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: -1506.35696473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6680 2.4184 -1.4109 2.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1299 -132.0367 -121.9731 -2.9454 -8.1648 -6.9670

JOB |

Energies

Energy Value Units
SCF Done: -1506.35700178 Eh
Zero-point correction 0.377898 Eh
Thermal correction to Energy 0.396802 Eh
Thermal correction to Enthalpy 0.397747 Eh
Thermal correction to Gibbs Free Energy 0.332328 Eh
Sum of electronic and zero-point Energies -1505.979104 Eh
Sum of electronic and thermal Energies -1505.960199 Eh
Sum of electronic and thermal Enthalpies -1505.959255 Eh
Sum of electronic and thermal Free Energies -1506.024674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7362 2.3112 -1.5486 2.8778

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2662 -123.4822 -119.3705 -7.6180 -9.8849 -0.2225

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