GENERAL INFO

Title: 000287341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11Cl
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: -732.867814116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5661 2.0198 1.3651 2.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3674 -56.8916 -57.1624 -3.1007 -5.5877 -1.8334

JOB |

Energies

Energy Value Units
SCF Done: -732.867788394 Eh
Zero-point correction 0.158540 Eh
Thermal correction to Energy 0.168924 Eh
Thermal correction to Enthalpy 0.169868 Eh
Thermal correction to Gibbs Free Energy 0.119788 Eh
Sum of electronic and zero-point Energies -732.709248 Eh
Sum of electronic and thermal Energies -732.698865 Eh
Sum of electronic and thermal Enthalpies -732.697921 Eh
Sum of electronic and thermal Free Energies -732.748001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9205 2.0124 0.8113 2.8976

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9262 -55.6983 -55.1514 -2.9889 -4.4524 -0.2229

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