GENERAL INFO

Title: 000138424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -887.559864766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7066 0.0003 -0.0353 2.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6603 -71.5786 -82.2450 0.0007 -0.0096 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -887.559864563 Eh
Zero-point correction 0.225894 Eh
Thermal correction to Energy 0.239016 Eh
Thermal correction to Enthalpy 0.239961 Eh
Thermal correction to Gibbs Free Energy 0.186890 Eh
Sum of electronic and zero-point Energies -887.333971 Eh
Sum of electronic and thermal Energies -887.320848 Eh
Sum of electronic and thermal Enthalpies -887.319904 Eh
Sum of electronic and thermal Free Energies -887.372975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7067 -0.0001 0.0317 2.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2517 -71.5786 -82.2447 0.0010 0.0068 0.0000

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