GENERAL INFO

Title: 000078543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -848.300254393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1759 2.3617 0.3076 2.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4120 -71.4235 -74.6367 -11.5241 -4.2917 -3.5334

JOB |

Energies

Energy Value Units
SCF Done: -848.300270319 Eh
Zero-point correction 0.201570 Eh
Thermal correction to Energy 0.212700 Eh
Thermal correction to Enthalpy 0.213644 Eh
Thermal correction to Gibbs Free Energy 0.161334 Eh
Sum of electronic and zero-point Energies -848.098700 Eh
Sum of electronic and thermal Energies -848.087571 Eh
Sum of electronic and thermal Enthalpies -848.086627 Eh
Sum of electronic and thermal Free Energies -848.138937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3868 -2.3544 0.1041 2.3882

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0142 -69.4829 -74.0234 -9.9970 3.5441 3.4409

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