GENERAL INFO

Title: 000260938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13Cl
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: -848.303503327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6667 1.2566 2.3049 2.7086

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5563 -74.6077 -74.4227 -1.4180 -4.0272 -6.7878

JOB |

Energies

Energy Value Units
SCF Done: -848.303519942 Eh
Zero-point correction 0.200430 Eh
Thermal correction to Energy 0.211704 Eh
Thermal correction to Enthalpy 0.212648 Eh
Thermal correction to Gibbs Free Energy 0.163071 Eh
Sum of electronic and zero-point Energies -848.103090 Eh
Sum of electronic and thermal Energies -848.091816 Eh
Sum of electronic and thermal Enthalpies -848.090872 Eh
Sum of electronic and thermal Free Energies -848.140449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0070 2.5142 0.0016 2.7083

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2002 -78.1494 -68.8978 -4.6821 -0.1635 3.7979

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