GENERAL INFO

Title: 000275902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15Cl
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: -1077.81595056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2279 -2.3845 -0.1252 2.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1886 -107.7440 -106.4356 -4.6955 -4.9350 0.0743

JOB |

Energies

Energy Value Units
SCF Done: -1077.81597359 Eh
Zero-point correction 0.255512 Eh
Thermal correction to Energy 0.271963 Eh
Thermal correction to Enthalpy 0.272907 Eh
Thermal correction to Gibbs Free Energy 0.208133 Eh
Sum of electronic and zero-point Energies -1077.560462 Eh
Sum of electronic and thermal Energies -1077.544011 Eh
Sum of electronic and thermal Enthalpies -1077.543067 Eh
Sum of electronic and thermal Free Energies -1077.607841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3473 -2.3185 -0.1353 2.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7567 -105.9668 -107.1483 -5.2315 -3.2163 -0.0769

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