GENERAL INFO

Title: 000262212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15Cl
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: -849.497322993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7730 0.8109 0.6982 2.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4615 -73.6945 -72.0881 3.4756 1.1556 -0.2989

JOB |

Energies

Energy Value Units
SCF Done: -849.497394111 Eh
Zero-point correction 0.228012 Eh
Thermal correction to Energy 0.237196 Eh
Thermal correction to Enthalpy 0.238141 Eh
Thermal correction to Gibbs Free Energy 0.193534 Eh
Sum of electronic and zero-point Energies -849.269382 Eh
Sum of electronic and thermal Energies -849.260198 Eh
Sum of electronic and thermal Enthalpies -849.259253 Eh
Sum of electronic and thermal Free Energies -849.303860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8286 0.6487 -0.6429 2.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0203 -73.2421 -72.0264 -2.3662 0.6496 0.1108

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