GENERAL INFO

Title: 000296724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15Cl
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: -1153.88680957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3350 -1.0863 -0.1626 2.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0032 -111.4542 -114.9685 -2.5486 1.6791 -1.6053

JOB |

Energies

Energy Value Units
SCF Done: -1153.88685562 Eh
Zero-point correction 0.269677 Eh
Thermal correction to Energy 0.285261 Eh
Thermal correction to Enthalpy 0.286205 Eh
Thermal correction to Gibbs Free Energy 0.224759 Eh
Sum of electronic and zero-point Energies -1153.617179 Eh
Sum of electronic and thermal Energies -1153.601595 Eh
Sum of electronic and thermal Enthalpies -1153.600651 Eh
Sum of electronic and thermal Free Energies -1153.662097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3607 1.0120 -0.2507 2.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0422 -110.9777 -115.2725 -1.7856 -1.6620 1.2021

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