GENERAL INFO

Title: 000092075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60246
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: -887.544109523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8605 1.9062 1.7082 2.7003

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0912 -82.5109 -83.7327 2.4726 2.3009 -6.1742

JOB |

Energies

Energy Value Units
SCF Done: -887.544024935 Eh
Zero-point correction 0.228273 Eh
Thermal correction to Energy 0.240817 Eh
Thermal correction to Enthalpy 0.241761 Eh
Thermal correction to Gibbs Free Energy 0.189956 Eh
Sum of electronic and zero-point Energies -887.315752 Eh
Sum of electronic and thermal Energies -887.303208 Eh
Sum of electronic and thermal Enthalpies -887.302264 Eh
Sum of electronic and thermal Free Energies -887.354069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0994 0.9916 1.3791 2.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9199 -76.2739 -81.5477 4.5782 5.0680 -2.6914

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