GENERAL INFO

Title: 000299503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17Cl
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: -1307.33422041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3448 -2.2536 0.5881 2.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7781 -131.3967 -142.5616 -4.6946 -3.1874 0.2965

JOB |

Energies

Energy Value Units
SCF Done: -1307.33423421 Eh
Zero-point correction 0.314361 Eh
Thermal correction to Energy 0.333813 Eh
Thermal correction to Enthalpy 0.334757 Eh
Thermal correction to Gibbs Free Energy 0.263492 Eh
Sum of electronic and zero-point Energies -1307.019873 Eh
Sum of electronic and thermal Energies -1307.000421 Eh
Sum of electronic and thermal Enthalpies -1306.999477 Eh
Sum of electronic and thermal Free Energies -1307.070742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5190 2.2480 -0.4695 2.3545

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0138 -130.0280 -142.7238 4.8675 2.3920 0.4944

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