GENERAL INFO

Title: 000144978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -926.804748619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0539 -1.2034 0.0001 2.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7201 -83.5757 -89.8847 -5.3131 -0.0007 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -926.804659784 Eh
Zero-point correction 0.254858 Eh
Thermal correction to Energy 0.269559 Eh
Thermal correction to Enthalpy 0.270503 Eh
Thermal correction to Gibbs Free Energy 0.210859 Eh
Sum of electronic and zero-point Energies -926.549802 Eh
Sum of electronic and thermal Energies -926.535101 Eh
Sum of electronic and thermal Enthalpies -926.534157 Eh
Sum of electronic and thermal Free Energies -926.593800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2101 0.8836 0.0001 2.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1995 -82.0114 -89.8840 -4.4988 0.0005 -0.0008

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