GENERAL INFO

Title: 000041079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27631
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: -848.311107307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1964 -0.0110 -0.1652 3.2007

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6416 -66.6640 -75.6031 -0.0701 1.6899 0.0064

JOB |

Energies

Energy Value Units
SCF Done: -848.311109497 Eh
Zero-point correction 0.199452 Eh
Thermal correction to Energy 0.209982 Eh
Thermal correction to Enthalpy 0.210927 Eh
Thermal correction to Gibbs Free Energy 0.161802 Eh
Sum of electronic and zero-point Energies -848.111658 Eh
Sum of electronic and thermal Energies -848.101127 Eh
Sum of electronic and thermal Enthalpies -848.100183 Eh
Sum of electronic and thermal Free Energies -848.149307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1934 0.0006 -0.2165 3.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5016 -66.6636 -75.5701 -0.0009 -1.4982 0.0005

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