GENERAL INFO

Title: 000136731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -734.145400445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2811 -0.0003 2.2966 2.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3453 -56.2950 -58.0646 -0.0005 4.4228 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -734.145492034 Eh
Zero-point correction 0.185385 Eh
Thermal correction to Energy 0.193782 Eh
Thermal correction to Enthalpy 0.194726 Eh
Thermal correction to Gibbs Free Energy 0.152396 Eh
Sum of electronic and zero-point Energies -733.960107 Eh
Sum of electronic and thermal Energies -733.951710 Eh
Sum of electronic and thermal Enthalpies -733.950766 Eh
Sum of electronic and thermal Free Energies -733.993096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5687 0.0001 2.1112 2.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6341 -56.2934 -56.3897 0.0001 3.0982 0.0000

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